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

C25H33N9O — CID 166635377

IUPAC[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-phenylmethanone
SMILESCCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4ccccc4)C3)n2)CC1
InChIInChI=1S/C25H33N9O/c1-3-32-11-13-33(14-12-32)23-16-21(27-22-15-18(2)30-31-22)28-25(29-23)26-20-9-10-34(17-20)24(35)19-7-5-4-6-8-19/h4-8,15-16,20H,3,9-14,17H2,1-2H3,(H3,26,27,28,29,30,31)/t20-/m0/s1
InChIKeyGCZPPJOBDUTCTF-FQEVSTJZSA-N
MW475.60 g/mol
LogP2.72
Rot. Bonds7

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

[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 166635377) has the molecular formula C25H33N9O and a molecular weight of 475.60 g/mol. Its IUPAC name is [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-phenylmethanone
PubChem CID166635377
Molecular FormulaC25H33N9O
Molecular Weight475.60 g/mol
Exact Mass475.28
IUPAC Name[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-phenylmethanone
SMILESCCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4ccccc4)C3)n2)CC1
InChIInChI=1S/C25H33N9O/c1-3-32-11-13-33(14-12-32)23-16-21(27-22-15-18(2)30-31-22)28-25(29-23)26-20-9-10-34(17-20)24(35)19-7-5-4-6-8-19/h4-8,15-16,20H,3,9-14,17H2,1-2H3,(H3,26,27,28,29,30,31)/t20-/m0/s1
InChIKeyGCZPPJOBDUTCTF-FQEVSTJZSA-N
XLogP2.72
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-phenylmethanone (CID 166635377) is [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-phenylmethanone is CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4ccccc4)C3)n2)CC1.
What is the InChIKey of [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is GCZPPJOBDUTCTF-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H33N9O/c1-3-32-11-13-33(14-12-32)23-16-21(27-22-15-18(2)30-31-22)28-25(29-23)26-20-9-10-34(17-20)24(35)19-7-5-4-6-8-19/h4-8,15-16,20H,3,9-14,17H2,1-2H3,(H3,26,27,28,29,30,31)/t20-/m0/s1.
What are the key properties of [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 475.60 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 166635377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).