1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol

C37H40ClFN6O3 — CID 143748926

IUPAC1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol
SMILESOC(CN1CCC(N2CCOCC2)CC1)Cn1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1
InChIInChI=1S/C37H40ClFN6O3/c38-34-20-30(5-7-36(34)48-24-26-2-1-3-29(39)18-26)42-37-33-19-27(4-6-35(33)40-25-41-37)28-8-11-44(21-28)23-32(46)22-43-12-9-31(10-13-43)45-14-16-47-17-15-45/h1-8,11,18-21,25,31-32,46H,9-10,12-17,22-24H2,(H,40,41,42)
InChIKeyNCEXOULBLIWNJZ-UHFFFAOYSA-N
MW671.22 g/mol
LogP6.37
Rot. Bonds11

About 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol

1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol (PubChem CID 143748926) has the molecular formula C37H40ClFN6O3 and a molecular weight of 671.22 g/mol. Its IUPAC name is 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol
PubChem CID143748926
Molecular FormulaC37H40ClFN6O3
Molecular Weight671.22 g/mol
Exact Mass670.28
IUPAC Name1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol
SMILESOC(CN1CCC(N2CCOCC2)CC1)Cn1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1
InChIInChI=1S/C37H40ClFN6O3/c38-34-20-30(5-7-36(34)48-24-26-2-1-3-29(39)18-26)42-37-33-19-27(4-6-35(33)40-25-41-37)28-8-11-44(21-28)23-32(46)22-43-12-9-31(10-13-43)45-14-16-47-17-15-45/h1-8,11,18-21,25,31-32,46H,9-10,12-17,22-24H2,(H,40,41,42)
InChIKeyNCEXOULBLIWNJZ-UHFFFAOYSA-N
XLogP6.37
TPSA87.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.22
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol with MolForge

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Related Compounds

Epertinib
CID 46701811
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
CID 23727980
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide
CID 122196556
[3-Chloro-4-(3-fluoro-benzyloxy)-phenyl]-[5-(1-methyl-piperidin-4-yloxy)-quinazolin-4-yl]-amine
CID 10152238
[3-Chloro-4-(pyrazin-2-ylmethoxy)-phenyl]-[5-(1-methyl-piperidin-4-yloxy)-quinazolin-4-yl]-amine
CID 10162630
4-(3-Chloro-4-(2-pyridylmethoxy)anilino)-5-(1-methylpiperidin-4-yloxy)quinazoline
CID 10288761
(S)-1-(2-((4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)quinazolin-5-yloxy)methyl)pyrrolidin-1-yl)-2-hydroxyethanone
CID 11569903
{6-[(4-{3-Chloro-4-[(3-fluorobenzyl)oxy]anilino}-5-pyrimidinyl)ethynyl]-2-pyridinyl}methanol
CID 11576231
(R)-1-(2-((4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)quinazolin-5-yloxy)methyl)pyrrolidin-1-yl)-2-hydroxyethanone
CID 11706282
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 24737854
(E)-3-(3-(4-(3-chloro-4-(3-fluorobenzyloxy)phen-ylamino)quinazolin-6-yl)phenyl)-N-hydroxy-acrylamide
CID 42596953
[3-Chloro-4-(pyridin-2-ylmethoxy)-phenyl]-[5-(tetrahydro-pyran-4-yloxy)-quinazolin-4-yl]-amine
CID 44403429

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol (CID 143748926) is 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol is OC(CN1CCC(N2CCOCC2)CC1)Cn1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1.
What is the InChIKey of 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol?
The InChIKey is NCEXOULBLIWNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClFN6O3/c38-34-20-30(5-7-36(34)48-24-26-2-1-3-29(39)18-26)42-37-33-19-27(4-6-35(33)40-25-41-37)28-8-11-44(21-28)23-32(46)22-43-12-9-31(10-13-43)45-14-16-47-17-15-45/h1-8,11,18-21,25,31-32,46H,9-10,12-17,22-24H2,(H,40,41,42).
What are the key properties of 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol?
1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol has a molecular weight of 671.22 g/mol, XLogP of 6.37, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 143748926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).