2-[(3R,4R)-4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

C90H122F6N24O8 — CID 161230982

IUPAC2-[(3R,4R)-4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCCN(Cc1ccc(C)cc1)c1ncnc(NC[C@H]2CCN(CC(N)=O)C[C@@H]2O)c1F.CCN(Cc1ccc(C)cc1F)c1ncnc(NC[C@H]2CCN(CC(N)=O)C[C@@H]2O)c1F.Cc1ccc(CN(c2ncnc(NCC3(O)CCN(CC(N)=O)CC3)c2F)C2CC2)cc1.Cc1ccc(CN(c2ncnc(NC[C@H]3CCN(CC(N)=O)C[C@@H]3O)c2F)C2CC2)c(F)c1
InChIInChI=1S/C23H30F2N6O2.C23H31FN6O2.C22H30F2N6O2.C22H31FN6O2/c1-14-2-3-16(18(24)8-14)10-31(17-4-5-17)23-21(25)22(28-13-29-23)27-9-15-6-7-30(11-19(15)32)12-20(26)33;1-16-2-4-17(5-3-16)12-30(18-6-7-18)22-20(24)21(27-15-28-22)26-14-23(32)8-10-29(11-9-23)13-19(25)31;1-3-30(10-16-5-4-14(2)8-17(16)23)22-20(24)21(27-13-28-22)26-9-15-6-7-29(11-18(15)31)12-19(25)32;1-3-29(11-16-6-4-15(2)5-7-16)22-20(23)21(26-14-27-22)25-10-17-8-9-28(12-18(17)30)13-19(24)31/h2-3,8,13,15,17,19,32H,4-7,9-12H2,1H3,(H2,26,33)(H,27,28,29);2-5,15,18,32H,6-14H2,1H3,(H2,25,31)(H,26,27,28);4-5,8,13,15,18,31H,3,6-7,9-12H2,1-2H3,(H2,25,32)(H,26,27,28);4-7,14,17-18,30H,3,8-13H2,1-2H3,(H2,24,31)(H,25,26,27)/t15-,19+;;15-,18+;17-,18+/m1.11/s1
InChIKeyUYSYMTFBVWNVKS-OQTHVGTGSA-N
MW1782.11 g/mol
LogP6.83
Rot. Bonds36

About 2-[(3R,4R)-4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[(3R,4R)-4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 161230982) has the molecular formula C90H122F6N24O8 and a molecular weight of 1782.11 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,4R)-4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID161230982
Molecular FormulaC90H122F6N24O8
Molecular Weight1782.11 g/mol
Exact Mass1780.98
IUPAC Name2-[(3R,4R)-4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCCN(Cc1ccc(C)cc1)c1ncnc(NC[C@H]2CCN(CC(N)=O)C[C@@H]2O)c1F.CCN(Cc1ccc(C)cc1F)c1ncnc(NC[C@H]2CCN(CC(N)=O)C[C@@H]2O)c1F.Cc1ccc(CN(c2ncnc(NCC3(O)CCN(CC(N)=O)CC3)c2F)C2CC2)cc1.Cc1ccc(CN(c2ncnc(NC[C@H]3CCN(CC(N)=O)C[C@@H]3O)c2F)C2CC2)c(F)c1
InChIInChI=1S/C23H30F2N6O2.C23H31FN6O2.C22H30F2N6O2.C22H31FN6O2/c1-14-2-3-16(18(24)8-14)10-31(17-4-5-17)23-21(25)22(28-13-29-23)27-9-15-6-7-30(11-19(15)32)12-20(26)33;1-16-2-4-17(5-3-16)12-30(18-6-7-18)22-20(24)21(27-15-28-22)26-14-23(32)8-10-29(11-9-23)13-19(25)31;1-3-30(10-16-5-4-14(2)8-17(16)23)22-20(24)21(27-13-28-22)26-9-15-6-7-29(11-18(15)31)12-19(25)32;1-3-29(11-16-6-4-15(2)5-7-16)22-20(23)21(26-14-27-22)25-10-17-8-9-28(12-18(17)30)13-19(24)31/h2-3,8,13,15,17,19,32H,4-7,9-12H2,1H3,(H2,26,33)(H,27,28,29);2-5,15,18,32H,6-14H2,1H3,(H2,25,31)(H,26,27,28);4-5,8,13,15,18,31H,3,6-7,9-12H2,1-2H3,(H2,25,32)(H,26,27,28);4-7,14,17-18,30H,3,8-13H2,1-2H3,(H2,24,31)(H,25,26,27)/t15-,19+;;15-,18+;17-,18+/m1.11/s1
InChIKeyUYSYMTFBVWNVKS-OQTHVGTGSA-N
XLogP6.83
TPSA430.44 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds36
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001782.11
LogP ≤ 56.83
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Analyze 2-[(3R,4R)-4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide with MolForge

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Related Compounds

US20230271937, Example A7-1
CID 156511642
US20230271937, Example A7-69
CID 156496922
US20230271937, Example A7-49
CID 156496959
US20230271937, Example A7-22
CID 156497073
US20230271937, Example A7-19
CID 156497075
US20230271937, Example D5-2-1-1
CID 156497132
US20230271937, Example A7-65
CID 156511633
US20230271937, Example A7-67
CID 156511673
US20230271937, Example A7-55
CID 156511730
US20230271937, Example A7-57
CID 156511773
US20230271937, Example D5-2-1-2
CID 156511788
US20230271937, Example A7-19-2
CID 168678305

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[(3R,4R)-4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 161230982) is 2-[(3R,4R)-4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3R,4R)-4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3R,4R)-4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is CCN(Cc1ccc(C)cc1)c1ncnc(NC[C@H]2CCN(CC(N)=O)C[C@@H]2O)c1F.CCN(Cc1ccc(C)cc1F)c1ncnc(NC[C@H]2CCN(CC(N)=O)C[C@@H]2O)c1F.Cc1ccc(CN(c2ncnc(NCC3(O)CCN(CC(N)=O)CC3)c2F)C2CC2)cc1.Cc1ccc(CN(c2ncnc(NC[C@H]3CCN(CC(N)=O)C[C@@H]3O)c2F)C2CC2)c(F)c1.
What is the InChIKey of 2-[(3R,4R)-4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The InChIKey is UYSYMTFBVWNVKS-OQTHVGTGSA-N. The full InChI is InChI=1S/C23H30F2N6O2.C23H31FN6O2.C22H30F2N6O2.C22H31FN6O2/c1-14-2-3-16(18(24)8-14)10-31(17-4-5-17)23-21(25)22(28-13-29-23)27-9-15-6-7-30(11-19(15)32)12-20(26)33;1-16-2-4-17(5-3-16)12-30(18-6-7-18)22-20(24)21(27-15-28-22)26-14-23(32)8-10-29(11-9-23)13-19(25)31;1-3-30(10-16-5-4-14(2)8-17(16)23)22-20(24)21(27-13-28-22)26-9-15-6-7-29(11-18(15)31)12-19(25)32;1-3-29(11-16-6-4-15(2)5-7-16)22-20(23)21(26-14-27-22)25-10-17-8-9-28(12-18(17)30)13-19(24)31/h2-3,8,13,15,17,19,32H,4-7,9-12H2,1H3,(H2,26,33)(H,27,28,29);2-5,15,18,32H,6-14H2,1H3,(H2,25,31)(H,26,27,28);4-5,8,13,15,18,31H,3,6-7,9-12H2,1-2H3,(H2,25,32)(H,26,27,28);4-7,14,17-18,30H,3,8-13H2,1-2H3,(H2,24,31)(H,25,26,27)/t15-,19+;;15-,18+;17-,18+/m1.11/s1.
What are the key properties of 2-[(3R,4R)-4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
2-[(3R,4R)-4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 1782.11 g/mol, XLogP of 6.83, 36 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[ethyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 161230982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).