(3-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

C25H31ClFN9O — CID 166626419

IUPAC(3-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
SMILESCCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4cccc(Cl)c4F)C3)n2)CC1
InChIInChI=1S/C25H31ClFN9O/c1-3-34-9-11-35(12-10-34)22-14-20(29-21-13-16(2)32-33-21)30-25(31-22)28-17-7-8-36(15-17)24(37)18-5-4-6-19(26)23(18)27/h4-6,13-14,17H,3,7-12,15H2,1-2H3,(H3,28,29,30,31,32,33)/t17-/m0/s1
InChIKeyXDPPKXGOTHNIHC-KRWDZBQOSA-N
MW528.04 g/mol
LogP3.51
Rot. Bonds7

About (3-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

(3-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 (PubChem CID 166626419) has the molecular formula C25H31ClFN9O and a molecular weight of 528.04 g/mol. Its IUPAC name is (3-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.

Molecular Properties

Compound Name(3-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
PubChem CID166626419
Molecular FormulaC25H31ClFN9O
Molecular Weight528.04 g/mol
Exact Mass527.23
IUPAC Name(3-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
SMILESCCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4cccc(Cl)c4F)C3)n2)CC1
InChIInChI=1S/C25H31ClFN9O/c1-3-34-9-11-35(12-10-34)22-14-20(29-21-13-16(2)32-33-21)30-25(31-22)28-17-7-8-36(15-17)24(37)18-5-4-6-19(26)23(18)27/h4-6,13-14,17H,3,7-12,15H2,1-2H3,(H3,28,29,30,31,32,33)/t17-/m0/s1
InChIKeyXDPPKXGOTHNIHC-KRWDZBQOSA-N
XLogP3.51
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.04
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3-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 with MolForge

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Launch Full Analysis

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-ethylpiperazin-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-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone (CID 166626419) is (3-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.
What is the SMILES notation for (3-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?
The canonical SMILES for (3-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 is CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4cccc(Cl)c4F)C3)n2)CC1.
What is the InChIKey of (3-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?
The InChIKey is XDPPKXGOTHNIHC-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31ClFN9O/c1-3-34-9-11-35(12-10-34)22-14-20(29-21-13-16(2)32-33-21)30-25(31-22)28-17-7-8-36(15-17)24(37)18-5-4-6-19(26)23(18)27/h4-6,13-14,17H,3,7-12,15H2,1-2H3,(H3,28,29,30,31,32,33)/t17-/m0/s1.
What are the key properties of (3-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?
(3-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 has a molecular weight of 528.04 g/mol, XLogP of 3.51, 7 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-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166626419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).