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

C27H33ClFN7O3 — CID 118046085

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

4-[(1R)-1-amino-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile;hydrochloride (PubChem CID 118046085) has the molecular formula C27H33ClFN7O3 and a molecular weight of 558.06 g/mol. Its IUPAC name is 4-[(1R)-1-amino-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 4-[(1R)-1-amino-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile;hydrochloride
• PubChem CID: 118046085
• Molecular Formula: C27H33ClFN7O3
• Molecular Weight: 558.06 g/mol
• Exact Mass: 557.23
• IUPAC Name: 4-[(1R)-1-amino-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile;hydrochloride
• SMILES: CCCC1CN(C(=O)C[C@@H](N)c2ccc(C#N)cc2)CCN1c1nc(N)c2cc(OC)c(OC)c(F)c2n1.Cl
• InChI: InChI=1S/C27H32FN7O3.ClH/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);1H/t18?,20-;/m1./s1
• InChIKey: WSTXOUHOFQKSCO-MLVYHOMMSA-N
• XLogP: 3.57
• TPSA: 143.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.06
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[(1R)-1-amino-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile;hydrochloride (CID 118046085) is 4-[(1R)-1-amino-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile;hydrochloride.

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

The canonical SMILES for 4-[(1R)-1-amino-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile;hydrochloride is CCCC1CN(C(=O)C[C@@H](N)c2ccc(C#N)cc2)CCN1c1nc(N)c2cc(OC)c(OC)c(F)c2n1.Cl.

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

The InChIKey is WSTXOUHOFQKSCO-MLVYHOMMSA-N. The full InChI is InChI=1S/C27H32FN7O3.ClH/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);1H/t18?,20-;/m1./s1.

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

4-[(1R)-1-amino-3-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile;hydrochloride has a molecular weight of 558.06 g/mol, XLogP of 3.57, 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-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-propylpiperazin-1-yl]-3-oxopropyl]benzonitrile;hydrochloride is sourced from PubChem (CID 118046085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).