(3-chloro-2-fluorophenyl)-[(3R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone

C21H22ClFN6O — CID 124941992

IUPAC(3-chloro-2-fluorophenyl)-[(3R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone
SMILESCc1cc(Nc2ccnc(C[C@H]3CCCN(C(=O)c4cccc(Cl)c4F)C3)n2)n[nH]1
InChIInChI=1S/C21H22ClFN6O/c1-13-10-19(28-27-13)26-17-7-8-24-18(25-17)11-14-4-3-9-29(12-14)21(30)15-5-2-6-16(22)20(15)23/h2,5-8,10,14H,3-4,9,11-12H2,1H3,(H2,24,25,26,27,28)/t14-/m1/s1
InChIKeyARKMUBXHCWFQPL-CQSZACIVSA-N
MW428.90 g/mol
LogP4.14
Rot. Bonds5

About (3-chloro-2-fluorophenyl)-[(3R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone

(3-chloro-2-fluorophenyl)-[(3R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone (PubChem CID 124941992) has the molecular formula C21H22ClFN6O and a molecular weight of 428.90 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[(3R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[(3R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone
PubChem CID124941992
Molecular FormulaC21H22ClFN6O
Molecular Weight428.90 g/mol
Exact Mass428.15
IUPAC Name(3-chloro-2-fluorophenyl)-[(3R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone
SMILESCc1cc(Nc2ccnc(C[C@H]3CCCN(C(=O)c4cccc(Cl)c4F)C3)n2)n[nH]1
InChIInChI=1S/C21H22ClFN6O/c1-13-10-19(28-27-13)26-17-7-8-24-18(25-17)11-14-4-3-9-29(12-14)21(30)15-5-2-6-16(22)20(15)23/h2,5-8,10,14H,3-4,9,11-12H2,1H3,(H2,24,25,26,27,28)/t14-/m1/s1
InChIKeyARKMUBXHCWFQPL-CQSZACIVSA-N
XLogP4.14
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3-chloro-2-fluorophenyl)-[(3R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(2-chlorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone
CID 124986495
(2-chlorophenyl)-[(3R)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone
CID 124986496
(3-chloro-2-fluorophenyl)-[4-[[2-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]methanone
CID 110098634
(3-chlorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone
CID 124999715
tert-butyl 4-[4-[[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 110096641
N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]acetamide
CID 110096941
(3-chloro-2-fluorophenyl)-[4-[[2-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-4-pyridinyl]methyl]piperidin-1-yl]methanone
CID 110122142
(2,6-difluorophenyl)-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]methanone
CID 110096916
(3-chloro-2-fluorophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 81265224
2-[[4-(3-chloroanilino)cyclohexyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 110097012
(2-methoxyphenyl)-[(3R)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]methanone
CID 124979319
(2,3-dichlorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 68678438

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[(3R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-[(3R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone (CID 124941992) is (3-chloro-2-fluorophenyl)-[(3R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[(3R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[(3R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone is Cc1cc(Nc2ccnc(C[C@H]3CCCN(C(=O)c4cccc(Cl)c4F)C3)n2)n[nH]1.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[(3R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is ARKMUBXHCWFQPL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22ClFN6O/c1-13-10-19(28-27-13)26-17-7-8-24-18(25-17)11-14-4-3-9-29(12-14)21(30)15-5-2-6-16(22)20(15)23/h2,5-8,10,14H,3-4,9,11-12H2,1H3,(H2,24,25,26,27,28)/t14-/m1/s1.
What are the key properties of (3-chloro-2-fluorophenyl)-[(3R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone?
(3-chloro-2-fluorophenyl)-[(3R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 428.90 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-[(3R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 124941992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).