N-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluorophenyl]-6-(2-azaspiro[3.3]heptan-6-yloxy)-7-methoxyquinazolin-4-amine

C29H29FN8O4 — CID 164870088

IUPACN-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluorophenyl]-6-(2-azaspiro[3.3]heptan-6-yloxy)-7-methoxyquinazolin-4-amine
SMILESCOc1ncc(/N=C/C=C(\N)Oc2ccc(Nc3ncnc4cc(OC)c(OC5CC6(CNC6)C5)cc34)c(F)c2)cn1
InChIInChI=1S/C29H29FN8O4/c1-39-24-9-23-20(8-25(24)41-19-10-29(11-19)14-32-15-29)27(37-16-36-23)38-22-4-3-18(7-21(22)30)42-26(31)5-6-33-17-12-34-28(40-2)35-13-17/h3-9,12-13,16,19,32H,10-11,14-15,31H2,1-2H3,(H,36,37,38)/b26-5+,33-6+
InChIKeyRVZQOQBBMADVTA-PQXFKGBISA-N
MW572.60 g/mol
LogP4.03
Rot. Bonds10

About N-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluorophenyl]-6-(2-azaspiro[3.3]heptan-6-yloxy)-7-methoxyquinazolin-4-amine

N-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluorophenyl]-6-(2-azaspiro[3.3]heptan-6-yloxy)-7-methoxyquinazolin-4-amine (PubChem CID 164870088) has the molecular formula C29H29FN8O4 and a molecular weight of 572.60 g/mol. Its IUPAC name is N-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluorophenyl]-6-(2-azaspiro[3.3]heptan-6-yloxy)-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluorophenyl]-6-(2-azaspiro[3.3]heptan-6-yloxy)-7-methoxyquinazolin-4-amine
PubChem CID164870088
Molecular FormulaC29H29FN8O4
Molecular Weight572.60 g/mol
Exact Mass572.23
IUPAC NameN-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluorophenyl]-6-(2-azaspiro[3.3]heptan-6-yloxy)-7-methoxyquinazolin-4-amine
SMILESCOc1ncc(/N=C/C=C(\N)Oc2ccc(Nc3ncnc4cc(OC)c(OC5CC6(CNC6)C5)cc34)c(F)c2)cn1
InChIInChI=1S/C29H29FN8O4/c1-39-24-9-23-20(8-25(24)41-19-10-29(11-19)14-32-15-29)27(37-16-36-23)38-22-4-3-18(7-21(22)30)42-26(31)5-6-33-17-12-34-28(40-2)35-13-17/h3-9,12-13,16,19,32H,10-11,14-15,31H2,1-2H3,(H,36,37,38)/b26-5+,33-6+
InChIKeyRVZQOQBBMADVTA-PQXFKGBISA-N
XLogP4.03
TPSA150.92 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.60
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 164869914
1-[4-[[4-[4-[(E,3E)-1-amino-3-(6-methoxypyrimidin-4-yl)iminoprop-1-enoxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 164870238
1-[4-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-ol
CID 146713580
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-piperidin-4-yloxyquinazolin-4-amine;hydrochloride
CID 68906665
N-(2-fluoro-4-phenoxyphenyl)-6,7-dimethoxyquinazolin-4-amine
CID 122628529
6-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]oxy]-N-(3-chloro-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine
CID 174819906
4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide
CID 142760923
6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 167424492
N-(2-fluoro-4-methylphenyl)-6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-amine
CID 67314954
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-amine
CID 66874998
1-[3-[4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
CID 157047111
7-[[(3R,3aS,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(2,4-difluorophenyl)-6-methoxyquinazolin-4-amine
CID 66838602

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluorophenyl]-6-(2-azaspiro[3.3]heptan-6-yloxy)-7-methoxyquinazolin-4-amine?
The IUPAC name of N-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluorophenyl]-6-(2-azaspiro[3.3]heptan-6-yloxy)-7-methoxyquinazolin-4-amine (CID 164870088) is N-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluorophenyl]-6-(2-azaspiro[3.3]heptan-6-yloxy)-7-methoxyquinazolin-4-amine.
What is the SMILES notation for N-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluorophenyl]-6-(2-azaspiro[3.3]heptan-6-yloxy)-7-methoxyquinazolin-4-amine?
The canonical SMILES for N-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluorophenyl]-6-(2-azaspiro[3.3]heptan-6-yloxy)-7-methoxyquinazolin-4-amine is COc1ncc(/N=C/C=C(\N)Oc2ccc(Nc3ncnc4cc(OC)c(OC5CC6(CNC6)C5)cc34)c(F)c2)cn1.
What is the InChIKey of N-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluorophenyl]-6-(2-azaspiro[3.3]heptan-6-yloxy)-7-methoxyquinazolin-4-amine?
The InChIKey is RVZQOQBBMADVTA-PQXFKGBISA-N. The full InChI is InChI=1S/C29H29FN8O4/c1-39-24-9-23-20(8-25(24)41-19-10-29(11-19)14-32-15-29)27(37-16-36-23)38-22-4-3-18(7-21(22)30)42-26(31)5-6-33-17-12-34-28(40-2)35-13-17/h3-9,12-13,16,19,32H,10-11,14-15,31H2,1-2H3,(H,36,37,38)/b26-5+,33-6+.
What are the key properties of N-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluorophenyl]-6-(2-azaspiro[3.3]heptan-6-yloxy)-7-methoxyquinazolin-4-amine?
N-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluorophenyl]-6-(2-azaspiro[3.3]heptan-6-yloxy)-7-methoxyquinazolin-4-amine has a molecular weight of 572.60 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-1-amino-3-(2-methoxypyrimidin-5-yl)iminoprop-1-enoxy]-2-fluorophenyl]-6-(2-azaspiro[3.3]heptan-6-yloxy)-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 164870088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).