2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(morpholine-4-carbonyl)-5-phenylanilino]pyrimidine-5-carboxamide

C27H31N7O3 — CID 150126446

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(morpholine-4-carbonyl)-5-phenylanilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(C(=O)N2CCOCC2)cc(-c2ccccc2)c1
InChIInChI=1S/C27H31N7O3/c28-21-7-4-8-34(17-21)27-30-16-23(24(29)35)25(32-27)31-22-14-19(18-5-2-1-3-6-18)13-20(15-22)26(36)33-9-11-37-12-10-33/h1-3,5-6,13-16,21H,4,7-12,17,28H2,(H2,29,35)(H,30,31,32)/t21-/m0/s1
InChIKeyFAIBHSIUYWWUQT-NRFANRHFSA-N
MW501.59 g/mol
LogP2.39
Rot. Bonds6

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(morpholine-4-carbonyl)-5-phenylanilino]pyrimidine-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(morpholine-4-carbonyl)-5-phenylanilino]pyrimidine-5-carboxamide (PubChem CID 150126446) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(morpholine-4-carbonyl)-5-phenylanilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(morpholine-4-carbonyl)-5-phenylanilino]pyrimidine-5-carboxamide
PubChem CID150126446
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(morpholine-4-carbonyl)-5-phenylanilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(C(=O)N2CCOCC2)cc(-c2ccccc2)c1
InChIInChI=1S/C27H31N7O3/c28-21-7-4-8-34(17-21)27-30-16-23(24(29)35)25(32-27)31-22-14-19(18-5-2-1-3-6-18)13-20(15-22)26(36)33-9-11-37-12-10-33/h1-3,5-6,13-16,21H,4,7-12,17,28H2,(H2,29,35)(H,30,31,32)/t21-/m0/s1
InChIKeyFAIBHSIUYWWUQT-NRFANRHFSA-N
XLogP2.39
TPSA139.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(morpholine-4-carbonyl)-5-phenylanilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(morpholine-4-carbonyl)-5-phenylanilino]pyrimidine-5-carboxamide (CID 150126446) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(morpholine-4-carbonyl)-5-phenylanilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(morpholine-4-carbonyl)-5-phenylanilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(morpholine-4-carbonyl)-5-phenylanilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(C(=O)N2CCOCC2)cc(-c2ccccc2)c1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(morpholine-4-carbonyl)-5-phenylanilino]pyrimidine-5-carboxamide?
The InChIKey is FAIBHSIUYWWUQT-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31N7O3/c28-21-7-4-8-34(17-21)27-30-16-23(24(29)35)25(32-27)31-22-14-19(18-5-2-1-3-6-18)13-20(15-22)26(36)33-9-11-37-12-10-33/h1-3,5-6,13-16,21H,4,7-12,17,28H2,(H2,29,35)(H,30,31,32)/t21-/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(morpholine-4-carbonyl)-5-phenylanilino]pyrimidine-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(morpholine-4-carbonyl)-5-phenylanilino]pyrimidine-5-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(morpholine-4-carbonyl)-5-phenylanilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 150126446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).