2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-ditert-butylanilino)pyrimidine-5-carboxamide

C24H36N6O — CID 155682195

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-ditert-butylanilino)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)(C)C)c1
InChIInChI=1S/C24H36N6O/c1-23(2,3)15-10-16(24(4,5)6)12-18(11-15)28-21-19(20(26)31)13-27-22(29-21)30-9-7-8-17(25)14-30/h10-13,17H,7-9,14,25H2,1-6H3,(H2,26,31)(H,27,28,29)/t17-/m0/s1
InChIKeyCZRHQTSOTFWKCN-KRWDZBQOSA-N
MW424.59 g/mol
LogP3.84
Rot. Bonds4

About 2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-ditert-butylanilino)pyrimidine-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-ditert-butylanilino)pyrimidine-5-carboxamide (PubChem CID 155682195) has the molecular formula C24H36N6O and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-ditert-butylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-ditert-butylanilino)pyrimidine-5-carboxamide
PubChem CID155682195
Molecular FormulaC24H36N6O
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-ditert-butylanilino)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)(C)C)c1
InChIInChI=1S/C24H36N6O/c1-23(2,3)15-10-16(24(4,5)6)12-18(11-15)28-21-19(20(26)31)13-27-22(29-21)30-9-7-8-17(25)14-30/h10-13,17H,7-9,14,25H2,1-6H3,(H2,26,31)(H,27,28,29)/t17-/m0/s1
InChIKeyCZRHQTSOTFWKCN-KRWDZBQOSA-N
XLogP3.84
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-ditert-butylanilino)pyrimidine-5-carboxamide with MolForge

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Related Compounds

Prt-060318
CID 11493841
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 145946080
2-cyano-4-(cyclohexylamino)-N-{2-[4-(pyrrolidin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108889
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108892
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-(2-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}ethyl)pyrimidine-5-carboxamide
CID 16108893
2-cyano-4-(cyclohexylamino)-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108902
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[4-(pyrrolidin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108903
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108904
8-(3-ethylphenyl)-N-methoxy-2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-5-oxo-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 25218660
8-(4,4-dimethylcyclohexyl)-N-methoxy-2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-5-oxo-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 25218662
Imanixil
CID 216289
Syk Inhibitor II
CID 9549296

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-ditert-butylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-ditert-butylanilino)pyrimidine-5-carboxamide (CID 155682195) is 2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-ditert-butylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-ditert-butylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-ditert-butylanilino)pyrimidine-5-carboxamide is CC(C)(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-ditert-butylanilino)pyrimidine-5-carboxamide?
The InChIKey is CZRHQTSOTFWKCN-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H36N6O/c1-23(2,3)15-10-16(24(4,5)6)12-18(11-15)28-21-19(20(26)31)13-27-22(29-21)30-9-7-8-17(25)14-30/h10-13,17H,7-9,14,25H2,1-6H3,(H2,26,31)(H,27,28,29)/t17-/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-ditert-butylanilino)pyrimidine-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-ditert-butylanilino)pyrimidine-5-carboxamide has a molecular weight of 424.59 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-ditert-butylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 155682195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).