1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C24H34N6O — CID 21080354

IUPAC1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCc1cnc(Nc2ccc(CN3CCCCC3)cc2)nc1NCCCN1CCCC1=O
InChIInChI=1S/C24H34N6O/c1-19-17-26-24(28-23(19)25-12-6-16-30-15-5-7-22(30)31)27-21-10-8-20(9-11-21)18-29-13-3-2-4-14-29/h8-11,17H,2-7,12-16,18H2,1H3,(H2,25,26,27,28)
InChIKeyFCVDEUWEPXERHQ-UHFFFAOYSA-N
MW422.58 g/mol
LogP3.94
Rot. Bonds9

About 1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 21080354) has the molecular formula C24H34N6O and a molecular weight of 422.58 g/mol. Its IUPAC name is 1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID21080354
Molecular FormulaC24H34N6O
Molecular Weight422.58 g/mol
Exact Mass422.28
IUPAC Name1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCc1cnc(Nc2ccc(CN3CCCCC3)cc2)nc1NCCCN1CCCC1=O
InChIInChI=1S/C24H34N6O/c1-19-17-26-24(28-23(19)25-12-6-16-30-15-5-7-22(30)31)27-21-10-8-20(9-11-21)18-29-13-3-2-4-14-29/h8-11,17H,2-7,12-16,18H2,1H3,(H2,25,26,27,28)
InChIKeyFCVDEUWEPXERHQ-UHFFFAOYSA-N
XLogP3.94
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117090981
1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 59354660
2-N-ethyl-5-methyl-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 80831891
1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one
CID 166204581
1-[3-[[2-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 174335076
1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 21080339
5-methyl-4-N-(2-morpholin-4-ylethyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 117092137
1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one
CID 155269816
1-[3-[[2-[3-[[di(propan-2-yl)amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 68603913
1-[3-[[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 174335059
4,6-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 108776126
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147181

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 21080354) is 1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is Cc1cnc(Nc2ccc(CN3CCCCC3)cc2)nc1NCCCN1CCCC1=O.
What is the InChIKey of 1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is FCVDEUWEPXERHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O/c1-19-17-26-24(28-23(19)25-12-6-16-30-15-5-7-22(30)31)27-21-10-8-20(9-11-21)18-29-13-3-2-4-14-29/h8-11,17H,2-7,12-16,18H2,1H3,(H2,25,26,27,28).
What are the key properties of 1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 422.58 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 21080354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).