2-amino-N-(2-hydroxyethyl)-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide

C30H30N8O4 — CID 118493925

About 2-amino-N-(2-hydroxyethyl)-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide

2-amino-N-(2-hydroxyethyl)-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide (PubChem CID 118493925) has the molecular formula C30H30N8O4 and a molecular weight of 566.62 g/mol. Its IUPAC name is 2-amino-N-(2-hydroxyethyl)-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-(2-hydroxyethyl)-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide
• PubChem CID: 118493925
• Molecular Formula: C30H30N8O4
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.24
• IUPAC Name: 2-amino-N-(2-hydroxyethyl)-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide
• SMILES: COc1cc(-c2cccc3nc([C@H](C)Nc4nc(N)ncc4C(=O)N(C)CCO)n(-c4ccccc4)c(=O)c23)ccn1
• InChI: InChI=1S/C30H30N8O4/c1-18(34-26-22(17-33-30(31)36-26)28(40)37(2)14-15-39)27-35-23-11-7-10-21(19-12-13-32-24(16-19)42-3)25(23)29(41)38(27)20-8-5-4-6-9-20/h4-13,16-18,39H,14-15H2,1-3H3,(H3,31,33,34,36)/t18-/m0/s1
• InChIKey: ADHKKMPGGLMEJS-SFHVURJKSA-N
• XLogP: 3.07
• TPSA: 161.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-hydroxyethyl)-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide?

The IUPAC name of 2-amino-N-(2-hydroxyethyl)-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide (CID 118493925) is 2-amino-N-(2-hydroxyethyl)-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide.

What is the SMILES notation for 2-amino-N-(2-hydroxyethyl)-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide?

The canonical SMILES for 2-amino-N-(2-hydroxyethyl)-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide is COc1cc(-c2cccc3nc([C@H](C)Nc4nc(N)ncc4C(=O)N(C)CCO)n(-c4ccccc4)c(=O)c23)ccn1.

What is the InChIKey of 2-amino-N-(2-hydroxyethyl)-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide?

The InChIKey is ADHKKMPGGLMEJS-SFHVURJKSA-N. The full InChI is InChI=1S/C30H30N8O4/c1-18(34-26-22(17-33-30(31)36-26)28(40)37(2)14-15-39)27-35-23-11-7-10-21(19-12-13-32-24(16-19)42-3)25(23)29(41)38(27)20-8-5-4-6-9-20/h4-13,16-18,39H,14-15H2,1-3H3,(H3,31,33,34,36)/t18-/m0/s1.

What are the key properties of 2-amino-N-(2-hydroxyethyl)-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide?

2-amino-N-(2-hydroxyethyl)-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide has a molecular weight of 566.62 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(2-hydroxyethyl)-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 118493925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).