N-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine

C25H30ClFN4O2 — CID 72544473

IUPACN-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine
SMILESCC[C@@H]1CCCCN1CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C25H30ClFN4O2/c1-3-18-7-4-5-10-31(18)11-6-12-33-24-14-19-22(15-23(24)32-2)28-16-29-25(19)30-17-8-9-21(27)20(26)13-17/h8-9,13-16,18H,3-7,10-12H2,1-2H3,(H,28,29,30)/t18-/m1/s1
InChIKeyBALZGIHJPCZXHM-GOSISDBHSA-N
MW472.99 g/mol
LogP6.21
Rot. Bonds9

About N-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine (PubChem CID 72544473) has the molecular formula C25H30ClFN4O2 and a molecular weight of 472.99 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine
PubChem CID72544473
Molecular FormulaC25H30ClFN4O2
Molecular Weight472.99 g/mol
Exact Mass472.20
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine
SMILESCC[C@@H]1CCCCN1CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C25H30ClFN4O2/c1-3-18-7-4-5-10-31(18)11-6-12-33-24-14-19-22(15-23(24)32-2)28-16-29-25(19)30-17-8-9-21(27)20(26)13-17/h8-9,13-16,18H,3-7,10-12H2,1-2H3,(H,28,29,30)/t18-/m1/s1
InChIKeyBALZGIHJPCZXHM-GOSISDBHSA-N
XLogP6.21
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.99
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol
CID 25252963
3-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperidin-2-yl]pentan-3-ol
CID 72544700
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
(1S)-1-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]propan-1-ol
CID 25253275
N-(3-chloro-4-fluorophenyl)-6-[3-(6-ethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 71571663
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)propoxy]quinazolin-4-amine
CID 71571892
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 25132295
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(6-methyl-2,6-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-amine
CID 25253583
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 167060447
N-(3-chloro-4-fluorophenyl)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinazolin-4-amine
CID 129239945
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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine (CID 72544473) is N-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine is CC[C@@H]1CCCCN1CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine?
The InChIKey is BALZGIHJPCZXHM-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30ClFN4O2/c1-3-18-7-4-5-10-31(18)11-6-12-33-24-14-19-22(15-23(24)32-2)28-16-29-25(19)30-17-8-9-21(27)20(26)13-17/h8-9,13-16,18H,3-7,10-12H2,1-2H3,(H,28,29,30)/t18-/m1/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine has a molecular weight of 472.99 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 72544473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).