(3-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone

C24H29ClFN9O — CID 166634399

IUPAC(3-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(N[C@H]3CCN(C(=O)c4cccc(Cl)c4F)C3)n2)n[nH]1
InChIInChI=1S/C24H29ClFN9O/c1-15-12-20(32-31-15)28-19-13-21(34-10-8-33(2)9-11-34)30-24(29-19)27-16-6-7-35(14-16)23(36)17-4-3-5-18(25)22(17)26/h3-5,12-13,16H,6-11,14H2,1-2H3,(H3,27,28,29,30,31,32)/t16-/m0/s1
InChIKeyBRZGHLZSVRDBHJ-INIZCTEOSA-N
MW514.01 g/mol
LogP3.12
Rot. Bonds6

About (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone

(3-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 166634399) has the molecular formula C24H29ClFN9O and a molecular weight of 514.01 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID166634399
Molecular FormulaC24H29ClFN9O
Molecular Weight514.01 g/mol
Exact Mass513.22
IUPAC Name(3-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(N[C@H]3CCN(C(=O)c4cccc(Cl)c4F)C3)n2)n[nH]1
InChIInChI=1S/C24H29ClFN9O/c1-15-12-20(32-31-15)28-19-13-21(34-10-8-33(2)9-11-34)30-24(29-19)27-16-6-7-35(14-16)23(36)17-4-3-5-18(25)22(17)26/h3-5,12-13,16H,6-11,14H2,1-2H3,(H3,27,28,29,30,31,32)/t16-/m0/s1
InChIKeyBRZGHLZSVRDBHJ-INIZCTEOSA-N
XLogP3.12
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.01
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

Mk-6592
CID 16731225
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methyl-6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10647621
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10718220
2-(4-chloro-2,6-difluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 51003514
(4-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
CID 164120834
2-[(3-Chlorophenyl)methyl]-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 155534129
(3-Chlorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10621510
(3-Chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10622421
5-[(2-chlorobenzoyl)amino]-4-fluoro-N-[2-[1-(4-pyridinyl)-4-piperidinyl]ethyl]-1Hpyrazole-3-carboxamide
CID 23630811
N-[[1-(6-amino-2-pyridinyl)-4-piperidinyl]methyl]-4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazole-3-carboxamide
CID 23631903
(2-chlorophenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
CID 53319646
(4-chloro-2-fluorophenyl)-[(6R)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86280878

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone (CID 166634399) is (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(N[C@H]3CCN(C(=O)c4cccc(Cl)c4F)C3)n2)n[nH]1.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is BRZGHLZSVRDBHJ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29ClFN9O/c1-15-12-20(32-31-15)28-19-13-21(34-10-8-33(2)9-11-34)30-24(29-19)27-16-6-7-35(14-16)23(36)17-4-3-5-18(25)22(17)26/h3-5,12-13,16H,6-11,14H2,1-2H3,(H3,27,28,29,30,31,32)/t16-/m0/s1.
What are the key properties of (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone?
(3-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 514.01 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166634399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).