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

C23H31FN6O3 — CID 158506173

IUPAC2-[(3R,4R)-4-[[[6-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCOc1cccc(CN(c2ncnc(NC[C@H]3CCN(CC(N)=O)C[C@@H]3O)c2F)C2CC2)c1
InChIInChI=1S/C23H31FN6O3/c1-33-18-4-2-3-15(9-18)11-30(17-5-6-17)23-21(24)22(27-14-28-23)26-10-16-7-8-29(12-19(16)31)13-20(25)32/h2-4,9,14,16-17,19,31H,5-8,10-13H2,1H3,(H2,25,32)(H,26,27,28)/t16-,19+/m1/s1
InChIKeyHAVXYYSNHWHFEB-APWZRJJASA-N
MW458.54 g/mol
LogP1.37
Rot. Bonds10

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

2-[(3R,4R)-4-[[[6-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 158506173) has the molecular formula C23H31FN6O3 and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[[[6-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,4R)-4-[[[6-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID158506173
Molecular FormulaC23H31FN6O3
Molecular Weight458.54 g/mol
Exact Mass458.24
IUPAC Name2-[(3R,4R)-4-[[[6-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCOc1cccc(CN(c2ncnc(NC[C@H]3CCN(CC(N)=O)C[C@@H]3O)c2F)C2CC2)c1
InChIInChI=1S/C23H31FN6O3/c1-33-18-4-2-3-15(9-18)11-30(17-5-6-17)23-21(24)22(27-14-28-23)26-10-16-7-8-29(12-19(16)31)13-20(25)32/h2-4,9,14,16-17,19,31H,5-8,10-13H2,1H3,(H2,25,32)(H,26,27,28)/t16-,19+/m1/s1
InChIKeyHAVXYYSNHWHFEB-APWZRJJASA-N
XLogP1.37
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 158506175
2-[(3S,4S)-4-[[[6-[cyclobutyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156511641
2-[(3S,4R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 168678308
2-[(3R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156511704
2-[(3S,4S)-4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156511714
2-[(3R)-4-[2-[5-fluoro-6-[(3-methoxyphenyl)methyl-methylamino]pyrimidin-4-yl]ethyl]-3-hydroxypiperidin-1-yl]acetamide
CID 157066790
2-[(3S,4S)-4-[[[6-[(2,6-dichlorophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156511700
2-[(3S)-4-[[[6-[(2,6-dichlorophenyl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156511790
2-[(3S,4S)-4-[[[6-[(4-cyanophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156511772
2-[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 166771452
2-[(3R,4R)-4-[[[5-[(3-fluorocyclobutyl)-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 162452375
2-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872063

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[[[6-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[(3R,4R)-4-[[[6-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 158506173) is 2-[(3R,4R)-4-[[[6-[cyclopropyl-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3R,4R)-4-[[[6-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is COc1cccc(CN(c2ncnc(NC[C@H]3CCN(CC(N)=O)C[C@@H]3O)c2F)C2CC2)c1.
What is the InChIKey of 2-[(3R,4R)-4-[[[6-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The InChIKey is HAVXYYSNHWHFEB-APWZRJJASA-N. The full InChI is InChI=1S/C23H31FN6O3/c1-33-18-4-2-3-15(9-18)11-30(17-5-6-17)23-21(24)22(27-14-28-23)26-10-16-7-8-29(12-19(16)31)13-20(25)32/h2-4,9,14,16-17,19,31H,5-8,10-13H2,1H3,(H2,25,32)(H,26,27,28)/t16-,19+/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[[[6-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
2-[(3R,4R)-4-[[[6-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 458.54 g/mol, XLogP of 1.37, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[[[6-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 158506173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).