2-[4-[(7R)-7-[2-[ethyl(methyl)amino]-3-fluorophenoxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H42FN7O3 — CID 155726789

About 2-[4-[(7R)-7-[2-[ethyl(methyl)amino]-3-fluorophenoxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[(7R)-7-[2-[ethyl(methyl)amino]-3-fluorophenoxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155726789) has the molecular formula C32H42FN7O3 and a molecular weight of 591.73 g/mol. Its IUPAC name is 2-[4-[(7R)-7-[2-[ethyl(methyl)amino]-3-fluorophenoxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(7R)-7-[2-[ethyl(methyl)amino]-3-fluorophenoxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155726789
• Molecular Formula: C32H42FN7O3
• Molecular Weight: 591.73 g/mol
• Exact Mass: 591.33
• IUPAC Name: 2-[4-[(7R)-7-[2-[ethyl(methyl)amino]-3-fluorophenoxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CC[C@@H](Oc2cccc(F)c2N(C)CC)C3)CC1CC#N
• InChI: InChI=1S/C32H42FN7O3/c1-5-29(41)40-18-17-39(20-22(40)14-15-34)31-25-13-12-24(43-28-11-7-10-26(33)30(28)37(3)6-2)19-27(25)35-32(36-31)42-21-23-9-8-16-38(23)4/h5,7,10-11,22-24H,1,6,8-9,12-14,16-21H2,2-4H3/t22?,23?,24-/m1/s1
• InChIKey: OUYBQDOTJZPKAE-KXTRFFEISA-N
• XLogP: 3.60
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.73
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7R)-7-[2-[ethyl(methyl)amino]-3-fluorophenoxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(7R)-7-[2-[ethyl(methyl)amino]-3-fluorophenoxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155726789) is 2-[4-[(7R)-7-[2-[ethyl(methyl)amino]-3-fluorophenoxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[(7R)-7-[2-[ethyl(methyl)amino]-3-fluorophenoxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[(7R)-7-[2-[ethyl(methyl)amino]-3-fluorophenoxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CC[C@@H](Oc2cccc(F)c2N(C)CC)C3)CC1CC#N.

What is the InChIKey of 2-[4-[(7R)-7-[2-[ethyl(methyl)amino]-3-fluorophenoxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is OUYBQDOTJZPKAE-KXTRFFEISA-N. The full InChI is InChI=1S/C32H42FN7O3/c1-5-29(41)40-18-17-39(20-22(40)14-15-34)31-25-13-12-24(43-28-11-7-10-26(33)30(28)37(3)6-2)19-27(25)35-32(36-31)42-21-23-9-8-16-38(23)4/h5,7,10-11,22-24H,1,6,8-9,12-14,16-21H2,2-4H3/t22?,23?,24-/m1/s1.

What are the key properties of 2-[4-[(7R)-7-[2-[ethyl(methyl)amino]-3-fluorophenoxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[(7R)-7-[2-[ethyl(methyl)amino]-3-fluorophenoxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 591.73 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7R)-7-[2-[ethyl(methyl)amino]-3-fluorophenoxy]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155726789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).