N-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine

C23H24ClFN4O3 — CID 71616847

IUPACN-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCCCN1CC2(COC2)C1
InChIInChI=1S/C23H24ClFN4O3/c1-30-20-9-18-16(22(27-14-26-18)28-19-7-15(24)3-4-17(19)25)8-21(20)32-6-2-5-29-10-23(11-29)12-31-13-23/h3-4,7-9,14H,2,5-6,10-13H2,1H3,(H,26,27,28)
InChIKeyHCLFWFRLMVQULX-UHFFFAOYSA-N
MW458.92 g/mol
LogP4.28
Rot. Bonds8

About N-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine

N-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine (PubChem CID 71616847) has the molecular formula C23H24ClFN4O3 and a molecular weight of 458.92 g/mol. Its IUPAC name is N-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine
PubChem CID71616847
Molecular FormulaC23H24ClFN4O3
Molecular Weight458.92 g/mol
Exact Mass458.15
IUPAC NameN-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCCCN1CC2(COC2)C1
InChIInChI=1S/C23H24ClFN4O3/c1-30-20-9-18-16(22(27-14-26-18)28-19-7-15(24)3-4-17(19)25)8-21(20)32-6-2-5-29-10-23(11-29)12-31-13-23/h3-4,7-9,14H,2,5-6,10-13H2,1H3,(H,26,27,28)
InChIKeyHCLFWFRLMVQULX-UHFFFAOYSA-N
XLogP4.28
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine
CID 71616518
1-[7-[3-[4-(5-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone
CID 90284562
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
2-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-5-oxa-2-azaspiro[3.4]octan-6-one
CID 71616751
6-methoxy-N-(2-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330171
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
N-(3-chloro-2,5,6-trideuterio-4-fluorophenyl)-7-methoxy-6-[3-(3,3,5,5-tetradeuteriomorpholin-4-yl)propoxy]quinazolin-4-amine
CID 46244016
9-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-dioxa-9-azaspiro[5.5]undecan-2-one
CID 70025721
N-(3-chloro-4-fluorophenyl)-6-[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 121362271
1-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethyl]pyrrolidin-2-one
CID 18753416
N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 21260290

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine?
The IUPAC name of N-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine (CID 71616847) is N-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine.
What is the SMILES notation for N-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine?
The canonical SMILES for N-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine is COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCCCN1CC2(COC2)C1.
What is the InChIKey of N-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine?
The InChIKey is HCLFWFRLMVQULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O3/c1-30-20-9-18-16(22(27-14-26-18)28-19-7-15(24)3-4-17(19)25)8-21(20)32-6-2-5-29-10-23(11-29)12-31-13-23/h3-4,7-9,14H,2,5-6,10-13H2,1H3,(H,26,27,28).
What are the key properties of N-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine?
N-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine has a molecular weight of 458.92 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine is sourced from PubChem (CID 71616847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).