1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide

About 1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide

1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide (PubChem CID 143748766) has the molecular formula C36H39FN8O2 and a molecular weight of 634.76 g/mol. Its IUPAC name is 1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name	1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide
PubChem CID	143748766
Molecular Formula	C36H39FN8O2
Molecular Weight	634.76 g/mol
Exact Mass	634.32
IUPAC Name	1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide
SMILES	[H]/N=C/c1cc(Nc2ncnc3ccc(-n4cc(CCO)c(C(=O)NCCN5CCCCC5)c4)cc23)ccc1NCc1ccc(F)cc1
InChI	InChI=1S/C36H39FN8O2/c37-28-6-4-25(5-7-28)21-40-33-10-8-29(18-27(33)20-38)43-35-31-19-30(9-11-34(31)41-24-42-35)45-22-26(12-17-46)32(23-45)36(47)39-13-16-44-14-2-1-3-15-44/h4-11,18-20,22-24,38,40,46H,1-3,12-17,21H2,(H,39,47)(H,41,42,43)/b38-20+
InChIKey	OKHJRTZZWIAWNW-CHSHITCJSA-N
XLogP	5.66
TPSA	131.19 Å²
H-Bond Donors	5
H-Bond Acceptors	9
Rotatable Bonds	13
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.76
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide?

The IUPAC name of 1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide (CID 143748766) is 1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide.

What is the SMILES notation for 1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide?

The canonical SMILES for 1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide is [H]/N=C/c1cc(Nc2ncnc3ccc(-n4cc(CCO)c(C(=O)NCCN5CCCCC5)c4)cc23)ccc1NCc1ccc(F)cc1.

What is the InChIKey of 1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide?

The InChIKey is OKHJRTZZWIAWNW-CHSHITCJSA-N. The full InChI is InChI=1S/C36H39FN8O2/c37-28-6-4-25(5-7-28)21-40-33-10-8-29(18-27(33)20-38)43-35-31-19-30(9-11-34(31)41-24-42-35)45-22-26(12-17-46)32(23-45)36(47)39-13-16-44-14-2-1-3-15-44/h4-11,18-20,22-24,38,40,46H,1-3,12-17,21H2,(H,39,47)(H,41,42,43)/b38-20+.

What are the key properties of 1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide?

1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide has a molecular weight of 634.76 g/mol, XLogP of 5.66, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 143748766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).