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

C27H29ClFN5O2 — CID 56933206

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC2(CCN(C)CC2)C1
InChIInChI=1S/C27H29ClFN5O2/c1-3-25(35)33-23-11-19-22(30-16-31-26(19)32-18-4-5-21(29)20(28)10-18)12-24(23)36-15-17-13-27(14-17)6-8-34(2)9-7-27/h3-5,10-12,16-17H,1,6-9,13-15H2,2H3,(H,33,35)(H,30,31,32)
InChIKeyKJBZQIKLKWQVLL-UHFFFAOYSA-N
MW510.01 g/mol
LogP5.79
Rot. Bonds7

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

N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 56933206) has the molecular formula C27H29ClFN5O2 and a molecular weight of 510.01 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]prop-2-enamide
PubChem CID56933206
Molecular FormulaC27H29ClFN5O2
Molecular Weight510.01 g/mol
Exact Mass509.20
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC2(CCN(C)CC2)C1
InChIInChI=1S/C27H29ClFN5O2/c1-3-25(35)33-23-11-19-22(30-16-31-26(19)32-18-4-5-21(29)20(28)10-18)12-24(23)36-15-17-13-27(14-17)6-8-34(2)9-7-27/h3-5,10-12,16-17H,1,6-9,13-15H2,2H3,(H,33,35)(H,30,31,32)
InChIKeyKJBZQIKLKWQVLL-UHFFFAOYSA-N
XLogP5.79
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.01
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]prop-2-enamide (CID 56933206) is N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC2(CCN(C)CC2)C1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]prop-2-enamide?
The InChIKey is KJBZQIKLKWQVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O2/c1-3-25(35)33-23-11-19-22(30-16-31-26(19)32-18-4-5-21(29)20(28)10-18)12-24(23)36-15-17-13-27(14-17)6-8-34(2)9-7-27/h3-5,10-12,16-17H,1,6-9,13-15H2,2H3,(H,33,35)(H,30,31,32).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]prop-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 510.01 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 56933206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).