2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(2H-triazol-4-yl)piperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane

C76H98F3N25O5 — CID 158826436

IUPAC2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(2H-triazol-4-yl)piperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane
SMILESC.Cc1ccc(CN(c2ncnc(NCC3(c4cn[nH]n4)CCN(CC(N)=O)CC3)c2F)C2CC2)cc1.Cc1ccc(CN(c2ncnc(NCC3(c4nnco4)CCN(CC(N)=O)CC3)c2F)C2CC2)cc1.NC(=O)CN1CC[C@H](CNc2ncnc(N(Cc3ccc(-n4cccn4)cc3)C3CC3)c2F)[C@@H](O)C1
InChIInChI=1S/C25H32FN9O.2C25H31FN8O2.CH4/c1-17-2-4-18(5-3-17)13-35(19-6-7-19)24-22(26)23(29-16-30-24)28-15-25(20-12-31-33-32-20)8-10-34(11-9-25)14-21(27)36;1-17-2-4-18(5-3-17)12-34(19-6-7-19)23-21(26)22(29-15-30-23)28-14-25(24-32-31-16-36-24)8-10-33(11-9-25)13-20(27)35;26-23-24(28-12-18-8-11-32(14-21(18)35)15-22(27)36)29-16-30-25(23)33(19-6-7-19)13-17-2-4-20(5-3-17)34-10-1-9-31-34;/h2-5,12,16,19H,6-11,13-15H2,1H3,(H2,27,36)(H,28,29,30)(H,31,32,33);2-5,15-16,19H,6-14H2,1H3,(H2,27,35)(H,28,29,30);1-5,9-10,16,18-19,21,35H,6-8,11-15H2,(H2,27,36)(H,28,29,30);1H4/t;;18-,21+;/m..1./s1
InChIKeyIWMYZLKBNAWFIU-SHBYJDLFSA-N
MW1498.78 g/mol
LogP6.74
Rot. Bonds30

About 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(2H-triazol-4-yl)piperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane

2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(2H-triazol-4-yl)piperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane (PubChem CID 158826436) has the molecular formula C76H98F3N25O5 and a molecular weight of 1498.78 g/mol. Its IUPAC name is 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(2H-triazol-4-yl)piperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane.

Molecular Properties

Compound Name2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(2H-triazol-4-yl)piperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane
PubChem CID158826436
Molecular FormulaC76H98F3N25O5
Molecular Weight1498.78 g/mol
Exact Mass1497.81
IUPAC Name2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(2H-triazol-4-yl)piperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane
SMILESC.Cc1ccc(CN(c2ncnc(NCC3(c4cn[nH]n4)CCN(CC(N)=O)CC3)c2F)C2CC2)cc1.Cc1ccc(CN(c2ncnc(NCC3(c4nnco4)CCN(CC(N)=O)CC3)c2F)C2CC2)cc1.NC(=O)CN1CC[C@H](CNc2ncnc(N(Cc3ccc(-n4cccn4)cc3)C3CC3)c2F)[C@@H](O)C1
InChIInChI=1S/C25H32FN9O.2C25H31FN8O2.CH4/c1-17-2-4-18(5-3-17)13-35(19-6-7-19)24-22(26)23(29-16-30-24)28-15-25(20-12-31-33-32-20)8-10-34(11-9-25)14-21(27)36;1-17-2-4-18(5-3-17)12-34(19-6-7-19)23-21(26)22(29-15-30-23)28-14-25(24-32-31-16-36-24)8-10-33(11-9-25)13-20(27)35;26-23-24(28-12-18-8-11-32(14-21(18)35)15-22(27)36)29-16-30-25(23)33(19-6-7-19)13-17-2-4-20(5-3-17)34-10-1-9-31-34;/h2-5,12,16,19H,6-11,13-15H2,1H3,(H2,27,36)(H,28,29,30)(H,31,32,33);2-5,15-16,19H,6-14H2,1H3,(H2,27,35)(H,28,29,30);1-5,9-10,16,18-19,21,35H,6-8,11-15H2,(H2,27,36)(H,28,29,30);1H4/t;;18-,21+;/m..1./s1
InChIKeyIWMYZLKBNAWFIU-SHBYJDLFSA-N
XLogP6.74
TPSA380.68 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001498.78
LogP ≤ 56.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Analyze 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(2H-triazol-4-yl)piperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane with MolForge

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Related Compounds

2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(2H-triazol-4-yl)piperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane
CID 158826439
2-[4-[[[6-[Cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)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-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]acetamide;methane
CID 160973774
2-[(3R,4R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)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-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]acetamide;methane
CID 160973776
2-[(3S,4S)-4-[[[6-[cyclopropyl-[(2-fluoro-4-iodophenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3S,4S)-4-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 161657569

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(2H-triazol-4-yl)piperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane?
The IUPAC name of 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(2H-triazol-4-yl)piperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane (CID 158826436) is 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(2H-triazol-4-yl)piperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane.
What is the SMILES notation for 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(2H-triazol-4-yl)piperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane?
The canonical SMILES for 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(2H-triazol-4-yl)piperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane is C.Cc1ccc(CN(c2ncnc(NCC3(c4cn[nH]n4)CCN(CC(N)=O)CC3)c2F)C2CC2)cc1.Cc1ccc(CN(c2ncnc(NCC3(c4nnco4)CCN(CC(N)=O)CC3)c2F)C2CC2)cc1.NC(=O)CN1CC[C@H](CNc2ncnc(N(Cc3ccc(-n4cccn4)cc3)C3CC3)c2F)[C@@H](O)C1.
What is the InChIKey of 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(2H-triazol-4-yl)piperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane?
The InChIKey is IWMYZLKBNAWFIU-SHBYJDLFSA-N. The full InChI is InChI=1S/C25H32FN9O.2C25H31FN8O2.CH4/c1-17-2-4-18(5-3-17)13-35(19-6-7-19)24-22(26)23(29-16-30-24)28-15-25(20-12-31-33-32-20)8-10-34(11-9-25)14-21(27)36;1-17-2-4-18(5-3-17)12-34(19-6-7-19)23-21(26)22(29-15-30-23)28-14-25(24-32-31-16-36-24)8-10-33(11-9-25)13-20(27)35;26-23-24(28-12-18-8-11-32(14-21(18)35)15-22(27)36)29-16-30-25(23)33(19-6-7-19)13-17-2-4-20(5-3-17)34-10-1-9-31-34;/h2-5,12,16,19H,6-11,13-15H2,1H3,(H2,27,36)(H,28,29,30)(H,31,32,33);2-5,15-16,19H,6-14H2,1H3,(H2,27,35)(H,28,29,30);1-5,9-10,16,18-19,21,35H,6-8,11-15H2,(H2,27,36)(H,28,29,30);1H4/t;;18-,21+;/m..1./s1.
What are the key properties of 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(2H-triazol-4-yl)piperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane?
2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(2H-triazol-4-yl)piperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane has a molecular weight of 1498.78 g/mol, XLogP of 6.74, 30 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(2H-triazol-4-yl)piperidin-1-yl]acetamide;2-[(3R,4R)-4-[[[6-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane is sourced from PubChem (CID 158826436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).