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

C26H34ClN9O — CID 166630867

IUPAC(4-chloro-3-methylphenyl)-[(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)c4ccc(Cl)c(C)c4)C3)n2)CC1
InChIInChI=1S/C26H34ClN9O/c1-4-34-9-11-35(12-10-34)24-15-22(29-23-14-18(3)32-33-23)30-26(31-24)28-20-7-8-36(16-20)25(37)19-5-6-21(27)17(2)13-19/h5-6,13-15,20H,4,7-12,16H2,1-3H3,(H3,28,29,30,31,32,33)/t20-/m0/s1
InChIKeySLPOXUOZANBTLI-FQEVSTJZSA-N
MW524.07 g/mol
LogP3.68
Rot. Bonds7

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

(4-chloro-3-methylphenyl)-[(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 166630867) has the molecular formula C26H34ClN9O and a molecular weight of 524.07 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl)-[(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(4-chloro-3-methylphenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID166630867
Molecular FormulaC26H34ClN9O
Molecular Weight524.07 g/mol
Exact Mass523.26
IUPAC Name(4-chloro-3-methylphenyl)-[(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)c4ccc(Cl)c(C)c4)C3)n2)CC1
InChIInChI=1S/C26H34ClN9O/c1-4-34-9-11-35(12-10-34)24-15-22(29-23-14-18(3)32-33-23)30-26(31-24)28-20-7-8-36(16-20)25(37)19-5-6-21(27)17(2)13-19/h5-6,13-15,20H,4,7-12,16H2,1-3H3,(H3,28,29,30,31,32,33)/t20-/m0/s1
InChIKeySLPOXUOZANBTLI-FQEVSTJZSA-N
XLogP3.68
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.07
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4-chloro-3-methylphenyl)-[(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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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl)-[(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 (4-chloro-3-methylphenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone (CID 166630867) is (4-chloro-3-methylphenyl)-[(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 (4-chloro-3-methylphenyl)-[(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 (4-chloro-3-methylphenyl)-[(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)c4ccc(Cl)c(C)c4)C3)n2)CC1.
What is the InChIKey of (4-chloro-3-methylphenyl)-[(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 SLPOXUOZANBTLI-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H34ClN9O/c1-4-34-9-11-35(12-10-34)24-15-22(29-23-14-18(3)32-33-23)30-26(31-24)28-20-7-8-36(16-20)25(37)19-5-6-21(27)17(2)13-19/h5-6,13-15,20H,4,7-12,16H2,1-3H3,(H3,28,29,30,31,32,33)/t20-/m0/s1.
What are the key properties of (4-chloro-3-methylphenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone?
(4-chloro-3-methylphenyl)-[(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 524.07 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl)-[(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 166630867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).