N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propoxy]quinazolin-4-amine

C38H35ClFN5O3 — CID 177374891

IUPACN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIInChI=1S/C38H35ClFN5O3/c1-24-28(25-9-5-4-6-10-25)11-7-12-29(24)33-16-13-26(38(45-33)47-3)22-41-17-8-18-48-36-20-30-34(21-35(36)46-2)42-23-43-37(30)44-27-14-15-32(40)31(39)19-27/h4-7,9-16,19-21,23,41H,8,17-18,22H2,1-3H3,(H,42,43,44)
InChIKeyOQYAYTWFLPMJAY-UHFFFAOYSA-N
MW664.18 g/mol
LogP8.78
Rot. Bonds13

About N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propoxy]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propoxy]quinazolin-4-amine (PubChem CID 177374891) has the molecular formula C38H35ClFN5O3 and a molecular weight of 664.18 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propoxy]quinazolin-4-amine
PubChem CID177374891
Molecular FormulaC38H35ClFN5O3
Molecular Weight664.18 g/mol
Exact Mass663.24
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIInChI=1S/C38H35ClFN5O3/c1-24-28(25-9-5-4-6-10-25)11-7-12-29(24)33-16-13-26(38(45-33)47-3)22-41-17-8-18-48-36-20-30-34(21-35(36)46-2)42-23-43-37(30)44-27-14-15-32(40)31(39)19-27/h4-7,9-16,19-21,23,41H,8,17-18,22H2,1-3H3,(H,42,43,44)
InChIKeyOQYAYTWFLPMJAY-UHFFFAOYSA-N
XLogP8.78
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.18
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propoxy]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propoxy]quinazolin-4-amine (CID 177374891) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propoxy]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propoxy]quinazolin-4-amine?
The InChIKey is OQYAYTWFLPMJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClFN5O3/c1-24-28(25-9-5-4-6-10-25)11-7-12-29(24)33-16-13-26(38(45-33)47-3)22-41-17-8-18-48-36-20-30-34(21-35(36)46-2)42-23-43-37(30)44-27-14-15-32(40)31(39)19-27/h4-7,9-16,19-21,23,41H,8,17-18,22H2,1-3H3,(H,42,43,44).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propoxy]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propoxy]quinazolin-4-amine has a molecular weight of 664.18 g/mol, XLogP of 8.78, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propoxy]quinazolin-4-amine is sourced from PubChem (CID 177374891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).