1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone

C27H32FN5O3 — CID 157446883

About 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone

1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone (PubChem CID 157446883) has the molecular formula C27H32FN5O3 and a molecular weight of 493.58 g/mol. Its IUPAC name is 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone
• PubChem CID: 157446883
• Molecular Formula: C27H32FN5O3
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.25
• IUPAC Name: 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CC=C(c2cc3c(N[C@H](C)c4cc(N)cc(C)c4F)nc(C)nc3cc2OC)CC1
• InChI: InChI=1S/C27H32FN5O3/c1-15-10-19(29)11-20(26(15)28)16(2)30-27-22-12-21(24(36-5)13-23(22)31-17(3)32-27)18-6-8-33(9-7-18)25(34)14-35-4/h6,10-13,16H,7-9,14,29H2,1-5H3,(H,30,31,32)/t16-/m1/s1
• InChIKey: BSIFFFFDFCBPAW-MRXNPFEDSA-N
• XLogP: 4.41
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone?

The IUPAC name of 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone (CID 157446883) is 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone?

The canonical SMILES for 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone is COCC(=O)N1CC=C(c2cc3c(N[C@H](C)c4cc(N)cc(C)c4F)nc(C)nc3cc2OC)CC1.

What is the InChIKey of 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone?

The InChIKey is BSIFFFFDFCBPAW-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H32FN5O3/c1-15-10-19(29)11-20(26(15)28)16(2)30-27-22-12-21(24(36-5)13-23(22)31-17(3)32-27)18-6-8-33(9-7-18)25(34)14-35-4/h6,10-13,16H,7-9,14,29H2,1-5H3,(H,30,31,32)/t16-/m1/s1.

What are the key properties of 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone?

1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone has a molecular weight of 493.58 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 157446883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).