(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-methyl-2-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)but-2-enamide

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-methyl-2-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-methyl-2-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)but-2-enamide (PubChem CID 22989510) has the molecular formula C31H34ClFN6O4 and a molecular weight of 609.10 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-methyl-2-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)but-2-enamide.

Molecular Properties

Compound Name	(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-methyl-2-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)but-2-enamide
PubChem CID	22989510
Molecular Formula	C31H34ClFN6O4
Molecular Weight	609.10 g/mol
Exact Mass	608.23
IUPAC Name	(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-methyl-2-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)but-2-enamide
SMILES	CN1CC(=O)OC2(CCN(C/C=C/C(=O)Nc3cc4c(Nc5ccc(F)c(Cl)c5)ncnc4cc3OCC3CC3)CC2)C1
InChI	InChI=1S/C31H34ClFN6O4/c1-38-16-29(41)43-31(18-38)8-11-39(12-9-31)10-2-3-28(40)37-26-14-22-25(15-27(26)42-17-20-4-5-20)34-19-35-30(22)36-21-6-7-24(33)23(32)13-21/h2-3,6-7,13-15,19-20H,4-5,8-12,16-18H2,1H3,(H,37,40)(H,34,35,36)/b3-2+
InChIKey	USDHFGRHYHDILK-NSCUHMNNSA-N
XLogP	4.77
TPSA	108.92 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.10
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-methyl-2-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)but-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-methyl-2-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)but-2-enamide (CID 22989510) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-methyl-2-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)but-2-enamide.

What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-methyl-2-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)but-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-methyl-2-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)but-2-enamide is CN1CC(=O)OC2(CCN(C/C=C/C(=O)Nc3cc4c(Nc5ccc(F)c(Cl)c5)ncnc4cc3OCC3CC3)CC2)C1.

What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-methyl-2-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)but-2-enamide?

The InChIKey is USDHFGRHYHDILK-NSCUHMNNSA-N. The full InChI is InChI=1S/C31H34ClFN6O4/c1-38-16-29(41)43-31(18-38)8-11-39(12-9-31)10-2-3-28(40)37-26-14-22-25(15-27(26)42-17-20-4-5-20)34-19-35-30(22)36-21-6-7-24(33)23(32)13-21/h2-3,6-7,13-15,19-20H,4-5,8-12,16-18H2,1H3,(H,37,40)(H,34,35,36)/b3-2+.

What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-methyl-2-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)but-2-enamide?

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-methyl-2-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)but-2-enamide has a molecular weight of 609.10 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-methyl-2-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)but-2-enamide is sourced from PubChem (CID 22989510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).