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

C24H31ClFN9O — CID 166628244

IUPAC(3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[2-(dimethylamino)ethyl-methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
SMILESCc1cc(Nc2cc(N(C)CCN(C)C)nc(N[C@H]3CCN(C(=O)c4cccc(Cl)c4F)C3)n2)n[nH]1
InChIInChI=1S/C24H31ClFN9O/c1-15-12-20(32-31-15)28-19-13-21(34(4)11-10-33(2)3)30-24(29-19)27-16-8-9-35(14-16)23(36)17-6-5-7-18(25)22(17)26/h5-7,12-13,16H,8-11,14H2,1-4H3,(H3,27,28,29,30,31,32)/t16-/m0/s1
InChIKeyQZQXLGARIRKUTE-INIZCTEOSA-N
MW516.03 g/mol
LogP3.37
Rot. Bonds9

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

(3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[2-(dimethylamino)ethyl-methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 166628244) has the molecular formula C24H31ClFN9O and a molecular weight of 516.03 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[2-(dimethylamino)ethyl-methylamino]-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-[2-(dimethylamino)ethyl-methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID166628244
Molecular FormulaC24H31ClFN9O
Molecular Weight516.03 g/mol
Exact Mass515.23
IUPAC Name(3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[2-(dimethylamino)ethyl-methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
SMILESCc1cc(Nc2cc(N(C)CCN(C)C)nc(N[C@H]3CCN(C(=O)c4cccc(Cl)c4F)C3)n2)n[nH]1
InChIInChI=1S/C24H31ClFN9O/c1-15-12-20(32-31-15)28-19-13-21(34(4)11-10-33(2)3)30-24(29-19)27-16-8-9-35(14-16)23(36)17-6-5-7-18(25)22(17)26/h5-7,12-13,16H,8-11,14H2,1-4H3,(H3,27,28,29,30,31,32)/t16-/m0/s1
InChIKeyQZQXLGARIRKUTE-INIZCTEOSA-N
XLogP3.37
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.03
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[2-(dimethylamino)ethyl-methylamino]-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
(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
(3-Chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10622421
(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
PI3K-IN-6
CID 118575663
2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
CID 118575791
8-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575893
2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
CID 118576060
1-[3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazol-1-yl]propan-1-one
CID 165077989

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[2-(dimethylamino)ethyl-methylamino]-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-[2-(dimethylamino)ethyl-methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone (CID 166628244) is (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[2-(dimethylamino)ethyl-methylamino]-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-[2-(dimethylamino)ethyl-methylamino]-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-[2-(dimethylamino)ethyl-methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone is Cc1cc(Nc2cc(N(C)CCN(C)C)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-[2-(dimethylamino)ethyl-methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is QZQXLGARIRKUTE-INIZCTEOSA-N. The full InChI is InChI=1S/C24H31ClFN9O/c1-15-12-20(32-31-15)28-19-13-21(34(4)11-10-33(2)3)30-24(29-19)27-16-8-9-35(14-16)23(36)17-6-5-7-18(25)22(17)26/h5-7,12-13,16H,8-11,14H2,1-4H3,(H3,27,28,29,30,31,32)/t16-/m0/s1.
What are the key properties of (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[2-(dimethylamino)ethyl-methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone?
(3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[2-(dimethylamino)ethyl-methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 516.03 g/mol, XLogP of 3.37, 9 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-[2-(dimethylamino)ethyl-methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166628244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).