4-[(1R)-1-amino-3-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile

C27H32FN7O3 — CID 118046083

About 4-[(1R)-1-amino-3-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile

4-[(1R)-1-amino-3-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile (PubChem CID 118046083) has the molecular formula C27H32FN7O3 and a molecular weight of 521.60 g/mol. Its IUPAC name is 4-[(1R)-1-amino-3-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(1R)-1-amino-3-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile
• PubChem CID: 118046083
• Molecular Formula: C27H32FN7O3
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.26
• IUPAC Name: 4-[(1R)-1-amino-3-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile
• SMILES: CCC[C@H]1CN(C(=O)C[C@@H](N)c2ccc(C#N)cc2)CCN1c1nc(N)c2cc(OC)c(OC)c(F)c2n1
• InChI: InChI=1S/C27H32FN7O3/c1-4-5-18-15-34(22(36)13-20(30)17-8-6-16(14-29)7-9-17)10-11-35(18)27-32-24-19(26(31)33-27)12-21(37-2)25(38-3)23(24)28/h6-9,12,18,20H,4-5,10-11,13,15,30H2,1-3H3,(H2,31,32,33)/t18-,20+/m0/s1
• InChIKey: UMEMJIJACMSMIP-AZUAARDMSA-N
• XLogP: 3.15
• TPSA: 143.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-3-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile?

The IUPAC name of 4-[(1R)-1-amino-3-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile (CID 118046083) is 4-[(1R)-1-amino-3-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile.

What is the SMILES notation for 4-[(1R)-1-amino-3-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile?

The canonical SMILES for 4-[(1R)-1-amino-3-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile is CCC[C@H]1CN(C(=O)C[C@@H](N)c2ccc(C#N)cc2)CCN1c1nc(N)c2cc(OC)c(OC)c(F)c2n1.

What is the InChIKey of 4-[(1R)-1-amino-3-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile?

The InChIKey is UMEMJIJACMSMIP-AZUAARDMSA-N. The full InChI is InChI=1S/C27H32FN7O3/c1-4-5-18-15-34(22(36)13-20(30)17-8-6-16(14-29)7-9-17)10-11-35(18)27-32-24-19(26(31)33-27)12-21(37-2)25(38-3)23(24)28/h6-9,12,18,20H,4-5,10-11,13,15,30H2,1-3H3,(H2,31,32,33)/t18-,20+/m0/s1.

What are the key properties of 4-[(1R)-1-amino-3-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile?

4-[(1R)-1-amino-3-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile has a molecular weight of 521.60 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-amino-3-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile is sourced from PubChem (CID 118046083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).