N-[6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl-methylamino]propanamide

C45H48ClFN6O4 — CID 177374896

IUPACN-[6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl-methylamino]propanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCNC(=O)CCN(C)Cc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIInChI=1S/C45H48ClFN6O4/c1-30-34(31-13-8-7-9-14-31)15-12-16-35(30)39-20-17-32(45(52-39)56-4)28-53(2)23-21-43(54)48-22-10-5-6-11-24-57-42-26-36-40(27-41(42)55-3)49-29-50-44(36)51-33-18-19-38(47)37(46)25-33/h7-9,12-20,25-27,29H,5-6,10-11,21-24,28H2,1-4H3,(H,48,54)(H,49,50,51)
InChIKeyBSQVOGJQFJOXFW-UHFFFAOYSA-N
MW791.37 g/mol
LogP9.80
Rot. Bonds19

About N-[6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl-methylamino]propanamide

N-[6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl-methylamino]propanamide (PubChem CID 177374896) has the molecular formula C45H48ClFN6O4 and a molecular weight of 791.37 g/mol. Its IUPAC name is N-[6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl-methylamino]propanamide.

Molecular Properties

Compound NameN-[6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl-methylamino]propanamide
PubChem CID177374896
Molecular FormulaC45H48ClFN6O4
Molecular Weight791.37 g/mol
Exact Mass790.34
IUPAC NameN-[6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl-methylamino]propanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCNC(=O)CCN(C)Cc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIInChI=1S/C45H48ClFN6O4/c1-30-34(31-13-8-7-9-14-31)15-12-16-35(30)39-20-17-32(45(52-39)56-4)28-53(2)23-21-43(54)48-22-10-5-6-11-24-57-42-26-36-40(27-41(42)55-3)49-29-50-44(36)51-33-18-19-38(47)37(46)25-33/h7-9,12-20,25-27,29H,5-6,10-11,21-24,28H2,1-4H3,(H,48,54)(H,49,50,51)
InChIKeyBSQVOGJQFJOXFW-UHFFFAOYSA-N
XLogP9.80
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.37
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl-methylamino]propanamide?
The IUPAC name of N-[6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl-methylamino]propanamide (CID 177374896) is N-[6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl-methylamino]propanamide.
What is the SMILES notation for N-[6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl-methylamino]propanamide?
The canonical SMILES for N-[6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl-methylamino]propanamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCNC(=O)CCN(C)Cc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC.
What is the InChIKey of N-[6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl-methylamino]propanamide?
The InChIKey is BSQVOGJQFJOXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48ClFN6O4/c1-30-34(31-13-8-7-9-14-31)15-12-16-35(30)39-20-17-32(45(52-39)56-4)28-53(2)23-21-43(54)48-22-10-5-6-11-24-57-42-26-36-40(27-41(42)55-3)49-29-50-44(36)51-33-18-19-38(47)37(46)25-33/h7-9,12-20,25-27,29H,5-6,10-11,21-24,28H2,1-4H3,(H,48,54)(H,49,50,51).
What are the key properties of N-[6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl-methylamino]propanamide?
N-[6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl-methylamino]propanamide has a molecular weight of 791.37 g/mol, XLogP of 9.80, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyhexyl]-3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl-methylamino]propanamide is sourced from PubChem (CID 177374896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).