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

C38H42ClFN6O2 — CID 143748521

IUPAC(2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol
SMILESO[C@@H](CN1CCC(N2CCCCC2)CC1)Cn1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1
InChIInChI=1S/C38H42ClFN6O2/c39-35-21-31(8-10-37(35)48-25-27-5-4-6-30(40)19-27)43-38-34-20-28(7-9-36(34)41-26-42-38)29-11-16-45(22-29)24-33(47)23-44-17-12-32(13-18-44)46-14-2-1-3-15-46/h4-11,16,19-22,26,32-33,47H,1-3,12-15,17-18,23-25H2,(H,41,42,43)/t33-/m0/s1
InChIKeyXJBLGNWQUITAMP-XIFFEERXSA-N
MW669.25 g/mol
LogP7.52
Rot. Bonds11

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

(2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol (PubChem CID 143748521) has the molecular formula C38H42ClFN6O2 and a molecular weight of 669.25 g/mol. Its IUPAC name is (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol
PubChem CID143748521
Molecular FormulaC38H42ClFN6O2
Molecular Weight669.25 g/mol
Exact Mass668.30
IUPAC Name(2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol
SMILESO[C@@H](CN1CCC(N2CCCCC2)CC1)Cn1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1
InChIInChI=1S/C38H42ClFN6O2/c39-35-21-31(8-10-37(35)48-25-27-5-4-6-30(40)19-27)43-38-34-20-28(7-9-36(34)41-26-42-38)29-11-16-45(22-29)24-33(47)23-44-17-12-32(13-18-44)46-14-2-1-3-15-46/h4-11,16,19-22,26,32-33,47H,1-3,12-15,17-18,23-25H2,(H,41,42,43)/t33-/m0/s1
InChIKeyXJBLGNWQUITAMP-XIFFEERXSA-N
XLogP7.52
TPSA78.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.25
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-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
[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
(E)-3-(4-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)quinazolin-6-yl)phenyl)-N-hydroxyacrylamide
CID 49855758

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol (CID 143748521) is (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol is O[C@@H](CN1CCC(N2CCCCC2)CC1)Cn1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1.
What is the InChIKey of (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol?
The InChIKey is XJBLGNWQUITAMP-XIFFEERXSA-N. The full InChI is InChI=1S/C38H42ClFN6O2/c39-35-21-31(8-10-37(35)48-25-27-5-4-6-30(40)19-27)43-38-34-20-28(7-9-36(34)41-26-42-38)29-11-16-45(22-29)24-33(47)23-44-17-12-32(13-18-44)46-14-2-1-3-15-46/h4-11,16,19-22,26,32-33,47H,1-3,12-15,17-18,23-25H2,(H,41,42,43)/t33-/m0/s1.
What are the key properties of (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol?
(2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol has a molecular weight of 669.25 g/mol, XLogP of 7.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 143748521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).