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

C25H32N8O — CID 124981518

IUPAC[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCN(C(=O)c4ccccc4)C3)n2)n[nH]1
InChIInChI=1S/C25H32N8O/c1-18-14-23(30-29-18)27-22-16-24(32-12-10-31(2)11-13-32)28-21(26-22)15-19-8-9-33(17-19)25(34)20-6-4-3-5-7-20/h3-7,14,16,19H,8-13,15,17H2,1-2H3,(H2,26,27,28,29,30)/t19-/m0/s1
InChIKeyMQRHILUEQSIISE-IBGZPJMESA-N
MW460.59 g/mol
LogP2.71
Rot. Bonds6

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

[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 124981518) has the molecular formula C25H32N8O and a molecular weight of 460.59 g/mol. Its IUPAC name is [(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
PubChem CID124981518
Molecular FormulaC25H32N8O
Molecular Weight460.59 g/mol
Exact Mass460.27
IUPAC Name[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCN(C(=O)c4ccccc4)C3)n2)n[nH]1
InChIInChI=1S/C25H32N8O/c1-18-14-23(30-29-18)27-22-16-24(32-12-10-31(2)11-13-32)28-21(26-22)15-19-8-9-33(17-19)25(34)20-6-4-3-5-7-20/h3-7,14,16,19H,8-13,15,17H2,1-2H3,(H2,26,27,28,29,30)/t19-/m0/s1
InChIKeyMQRHILUEQSIISE-IBGZPJMESA-N
XLogP2.71
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110096928
(2,6-difluorophenyl)-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]methanone
CID 110096916
(2-methoxyphenyl)-[(3R)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]methanone
CID 124979319
(3-chlorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone
CID 124999715
(2-chlorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone
CID 124986495
(2-chlorophenyl)-[(3R)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone
CID 124986496
[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-piperidin-4-ylmethanone
CID 110096682
[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 125009366
(2S,3S)-2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 66576993
2-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;molecular hydrogen
CID 158429950
(3-chloro-2-fluorophenyl)-[(3R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone
CID 124941992
2-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 25125406

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]-phenylmethanone (CID 124981518) is [(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]-phenylmethanone is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCN(C(=O)c4ccccc4)C3)n2)n[nH]1.
What is the InChIKey of [(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is MQRHILUEQSIISE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32N8O/c1-18-14-23(30-29-18)27-22-16-24(32-12-10-31(2)11-13-32)28-21(26-22)15-19-8-9-33(17-19)25(34)20-6-4-3-5-7-20/h3-7,14,16,19H,8-13,15,17H2,1-2H3,(H2,26,27,28,29,30)/t19-/m0/s1.
What are the key properties of [(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]-phenylmethanone?
[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 460.59 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 124981518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).