2-amino-4-[(2S,4S)-4-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile

C30H26N8O3 — CID 121393679

About 2-amino-4-[(2S,4S)-4-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile

2-amino-4-[(2S,4S)-4-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile (PubChem CID 121393679) has the molecular formula C30H26N8O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is 2-amino-4-[(2S,4S)-4-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[(2S,4S)-4-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile
• PubChem CID: 121393679
• Molecular Formula: C30H26N8O3
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.21
• IUPAC Name: 2-amino-4-[(2S,4S)-4-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile
• SMILES: COc1ccc(-c2cccc3nc([C@@H]4C[C@H](O)CN4c4nc(N)nc(C)c4C#N)n(-c4ccccc4)c(=O)c23)cn1
• InChI: InChI=1S/C30H26N8O3/c1-17-22(14-31)27(36-30(32)34-17)37-16-20(39)13-24(37)28-35-23-10-6-9-21(18-11-12-25(41-2)33-15-18)26(23)29(40)38(28)19-7-4-3-5-8-19/h3-12,15,20,24,39H,13,16H2,1-2H3,(H2,32,34,36)/t20-,24-/m0/s1
• InChIKey: HNFDKBKOBMOIKH-RDPSFJRHSA-N
• XLogP: 3.32
• TPSA: 156.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2S,4S)-4-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile?

The IUPAC name of 2-amino-4-[(2S,4S)-4-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile (CID 121393679) is 2-amino-4-[(2S,4S)-4-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile.

What is the SMILES notation for 2-amino-4-[(2S,4S)-4-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile?

The canonical SMILES for 2-amino-4-[(2S,4S)-4-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile is COc1ccc(-c2cccc3nc([C@@H]4C[C@H](O)CN4c4nc(N)nc(C)c4C#N)n(-c4ccccc4)c(=O)c23)cn1.

What is the InChIKey of 2-amino-4-[(2S,4S)-4-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile?

The InChIKey is HNFDKBKOBMOIKH-RDPSFJRHSA-N. The full InChI is InChI=1S/C30H26N8O3/c1-17-22(14-31)27(36-30(32)34-17)37-16-20(39)13-24(37)28-35-23-10-6-9-21(18-11-12-25(41-2)33-15-18)26(23)29(40)38(28)19-7-4-3-5-8-19/h3-12,15,20,24,39H,13,16H2,1-2H3,(H2,32,34,36)/t20-,24-/m0/s1.

What are the key properties of 2-amino-4-[(2S,4S)-4-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile?

2-amino-4-[(2S,4S)-4-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile has a molecular weight of 546.59 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[(2S,4S)-4-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 121393679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).