N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide

C28H31N7O3 — CID 51357563

About N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide

N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide (PubChem CID 51357563) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide
• PubChem CID: 51357563
• Molecular Formula: C28H31N7O3
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide
• SMILES: N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1NC(=O)N1CCC(CO)CC1
• InChI: InChI=1S/C28H31N7O3/c29-18-22-17-21(1-6-25(22)33-28(37)35-11-8-20(19-36)9-12-35)26-7-10-30-27(32-26)31-23-2-4-24(5-3-23)34-13-15-38-16-14-34/h1-7,10,17,20,36H,8-9,11-16,19H2,(H,33,37)(H,30,31,32)
• InChIKey: UMFHWQIYHGPPOI-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 126.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide?

The IUPAC name of N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide (CID 51357563) is N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide.

What is the SMILES notation for N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide?

The canonical SMILES for N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide is N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1NC(=O)N1CCC(CO)CC1.

What is the InChIKey of N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide?

The InChIKey is UMFHWQIYHGPPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c29-18-22-17-21(1-6-25(22)33-28(37)35-11-8-20(19-36)9-12-35)26-7-10-30-27(32-26)31-23-2-4-24(5-3-23)34-13-15-38-16-14-34/h1-7,10,17,20,36H,8-9,11-16,19H2,(H,33,37)(H,30,31,32).

What are the key properties of N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide?

N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide is sourced from PubChem (CID 51357563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).