4-amino-6-[(3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide

C25H30F2N8O — CID 86267782

IUPAC4-amino-6-[(3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide
SMILESCc1cc(-c2cn(CCN3CCC3)c([C@H]3CCN(c4ncnc(N)c4C(N)=O)C[C@H]3F)n2)ccc1F
InChIInChI=1S/C25H30F2N8O/c1-15-11-16(3-4-18(15)26)20-13-35(10-9-33-6-2-7-33)24(32-20)17-5-8-34(12-19(17)27)25-21(23(29)36)22(28)30-14-31-25/h3-4,11,13-14,17,19H,2,5-10,12H2,1H3,(H2,29,36)(H2,28,30,31)/t17-,19+/m0/s1
InChIKeyCOUYLVUYFPDVOO-PKOBYXMFSA-N
MW496.57 g/mol
LogP2.51
Rot. Bonds7

About 4-amino-6-[(3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide

4-amino-6-[(3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 86267782) has the molecular formula C25H30F2N8O and a molecular weight of 496.57 g/mol. Its IUPAC name is 4-amino-6-[(3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-[(3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide
PubChem CID86267782
Molecular FormulaC25H30F2N8O
Molecular Weight496.57 g/mol
Exact Mass496.25
IUPAC Name4-amino-6-[(3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide
SMILESCc1cc(-c2cn(CCN3CCC3)c([C@H]3CCN(c4ncnc(N)c4C(N)=O)C[C@H]3F)n2)ccc1F
InChIInChI=1S/C25H30F2N8O/c1-15-11-16(3-4-18(15)26)20-13-35(10-9-33-6-2-7-33)24(32-20)17-5-8-34(12-19(17)27)25-21(23(29)36)22(28)30-14-31-25/h3-4,11,13-14,17,19H,2,5-10,12H2,1H3,(H2,29,36)(H2,28,30,31)/t17-,19+/m0/s1
InChIKeyCOUYLVUYFPDVOO-PKOBYXMFSA-N
XLogP2.51
TPSA119.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Ck-2127107
CID 67454400
4-[5-(4-Fluoro-phenyl)-3-(1-methyl-piperidin-4-yl)-3H-imidazol-4-yl]-pyrimidin-2-ylamine
CID 22464113
N-(3-fluorophenyl)-6-pyridin-2-ylimidazo[1,2-a]pyridine-2-carboxamide
CID 44137900
N-(2,5-difluorophenyl)-6-pyridin-2-ylimidazo[1,2-a]pyridine-2-carboxamide
CID 44137901
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}propionamide
CID 44444862
Cyclopropanecarboxylic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444863
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}butyramide
CID 44444864
Cyclobutanecarboxylic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444865
Pentanoic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444866
Cyclopentanecarboxylic acid{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444867
N-(2-fluorophenyl)-6-pyridin-2-ylimidazo[1,2-a]pyridine-2-carboxamide
CID 68781557
4-Amino-6-{4-[1-(2-azetidin-1-yl-ethyl)-4-(4-fluoro-3-trifluoromethyl-phenyl)-1H-imidazol-2-yl]-piperidin-1-yl}-pyrimidine-5-carbonitrile
CID 89443028

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-6-[(3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide (CID 86267782) is 4-amino-6-[(3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-6-[(3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-6-[(3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide is Cc1cc(-c2cn(CCN3CCC3)c([C@H]3CCN(c4ncnc(N)c4C(N)=O)C[C@H]3F)n2)ccc1F.
What is the InChIKey of 4-amino-6-[(3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is COUYLVUYFPDVOO-PKOBYXMFSA-N. The full InChI is InChI=1S/C25H30F2N8O/c1-15-11-16(3-4-18(15)26)20-13-35(10-9-33-6-2-7-33)24(32-20)17-5-8-34(12-19(17)27)25-21(23(29)36)22(28)30-14-31-25/h3-4,11,13-14,17,19H,2,5-10,12H2,1H3,(H2,29,36)(H2,28,30,31)/t17-,19+/m0/s1.
What are the key properties of 4-amino-6-[(3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide?
4-amino-6-[(3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 86267782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).