(E)-4-(2-azaspiro[3.5]nonan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide

About (E)-4-(2-azaspiro[3.5]nonan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide

(E)-4-(2-azaspiro[3.5]nonan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide (PubChem CID 90207258) has the molecular formula C35H42ClFN6O2 and a molecular weight of 633.21 g/mol. Its IUPAC name is (E)-4-(2-azaspiro[3.5]nonan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name	(E)-4-(2-azaspiro[3.5]nonan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide
PubChem CID	90207258
Molecular Formula	C35H42ClFN6O2
Molecular Weight	633.21 g/mol
Exact Mass	632.30
IUPAC Name	(E)-4-(2-azaspiro[3.5]nonan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide
SMILES	CN1CCC2(CC1)CC2COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CC2(CCCCC2)C1
InChI	InChI=1S/C35H42ClFN6O2/c1-42-14-11-35(12-15-42)19-24(35)20-45-31-18-29-26(33(39-23-38-29)40-25-7-8-28(37)27(36)16-25)17-30(31)41-32(44)6-5-13-43-21-34(22-43)9-3-2-4-10-34/h5-8,16-18,23-24H,2-4,9-15,19-22H2,1H3,(H,41,44)(H,38,39,40)/b6-5+
InChIKey	XCCBHCOJHZCMOZ-AATRIKPKSA-N
XLogP	7.04
TPSA	82.62 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.21
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-4-(2-azaspiro[3.5]nonan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide?

The IUPAC name of (E)-4-(2-azaspiro[3.5]nonan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide (CID 90207258) is (E)-4-(2-azaspiro[3.5]nonan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide.

What is the SMILES notation for (E)-4-(2-azaspiro[3.5]nonan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide?

The canonical SMILES for (E)-4-(2-azaspiro[3.5]nonan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide is CN1CCC2(CC1)CC2COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CC2(CCCCC2)C1.

What is the InChIKey of (E)-4-(2-azaspiro[3.5]nonan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide?

The InChIKey is XCCBHCOJHZCMOZ-AATRIKPKSA-N. The full InChI is InChI=1S/C35H42ClFN6O2/c1-42-14-11-35(12-15-42)19-24(35)20-45-31-18-29-26(33(39-23-38-29)40-25-7-8-28(37)27(36)16-25)17-30(31)41-32(44)6-5-13-43-21-34(22-43)9-3-2-4-10-34/h5-8,16-18,23-24H,2-4,9-15,19-22H2,1H3,(H,41,44)(H,38,39,40)/b6-5+.

What are the key properties of (E)-4-(2-azaspiro[3.5]nonan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide?

(E)-4-(2-azaspiro[3.5]nonan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide has a molecular weight of 633.21 g/mol, XLogP of 7.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(2-azaspiro[3.5]nonan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 90207258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).