5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide

C28H30N6O4 — CID 91202067

About 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide

5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide (PubChem CID 91202067) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide
• PubChem CID: 91202067
• Molecular Formula: C28H30N6O4
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.23
• IUPAC Name: 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide
• SMILES: CC(C)NC(=O)Nc1nc(C(N)=O)c(O)c(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)n1
• InChI: InChI=1S/C28H30N6O4/c1-18(2)30-28(37)33-27-31-23(25(35)24(32-27)26(29)36)22-11-9-20(10-12-22)4-3-19-5-7-21(8-6-19)17-34-13-15-38-16-14-34/h5-12,18,35H,13-17H2,1-2H3,(H2,29,36)(H2,30,31,32,33,37)
• InChIKey: NKYVVVCSZSFBGS-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide?

The IUPAC name of 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide (CID 91202067) is 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide.

What is the SMILES notation for 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide?

The canonical SMILES for 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide is CC(C)NC(=O)Nc1nc(C(N)=O)c(O)c(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)n1.

What is the InChIKey of 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide?

The InChIKey is NKYVVVCSZSFBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-18(2)30-28(37)33-27-31-23(25(35)24(32-27)26(29)36)22-11-9-20(10-12-22)4-3-19-5-7-21(8-6-19)17-34-13-15-38-16-14-34/h5-12,18,35H,13-17H2,1-2H3,(H2,29,36)(H2,30,31,32,33,37).

What are the key properties of 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide?

5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 2.71, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 91202067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).