4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoro-5-propan-2-ylnaphthalen-2-ol;ethane

C37H42ClF4N5O2 — CID 177213385

IUPAC4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoro-5-propan-2-ylnaphthalen-2-ol;ethane
SMILESCC.CC(C)c1c(F)ccc2cc(O)cc(-c3c(Cl)cc4c(N5CCNC(C=C(F)F)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C35H36ClF4N5O2.C2H6/c1-19(2)28-26(37)6-5-20-13-22(46)15-23(29(20)28)30-25(36)16-24-32(31(30)40)42-34(47-18-35-7-3-10-45(35)11-4-8-35)43-33(24)44-12-9-41-21(17-44)14-27(38)39;1-2/h5-6,13-16,19,21,41,46H,3-4,7-12,17-18H2,1-2H3;1-2H3
InChIKeyVHVAAFCXWSGILS-UHFFFAOYSA-N
MW700.22 g/mol
LogP8.80
Rot. Bonds7

About 4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoro-5-propan-2-ylnaphthalen-2-ol;ethane

4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoro-5-propan-2-ylnaphthalen-2-ol;ethane (PubChem CID 177213385) has the molecular formula C37H42ClF4N5O2 and a molecular weight of 700.22 g/mol. Its IUPAC name is 4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoro-5-propan-2-ylnaphthalen-2-ol;ethane.

Molecular Properties

Compound Name4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoro-5-propan-2-ylnaphthalen-2-ol;ethane
PubChem CID177213385
Molecular FormulaC37H42ClF4N5O2
Molecular Weight700.22 g/mol
Exact Mass699.30
IUPAC Name4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoro-5-propan-2-ylnaphthalen-2-ol;ethane
SMILESCC.CC(C)c1c(F)ccc2cc(O)cc(-c3c(Cl)cc4c(N5CCNC(C=C(F)F)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C35H36ClF4N5O2.C2H6/c1-19(2)28-26(37)6-5-20-13-22(46)15-23(29(20)28)30-25(36)16-24-32(31(30)40)42-34(47-18-35-7-3-10-45(35)11-4-8-35)43-33(24)44-12-9-41-21(17-44)14-27(38)39;1-2/h5-6,13-16,19,21,41,46H,3-4,7-12,17-18H2,1-2H3;1-2H3
InChIKeyVHVAAFCXWSGILS-UHFFFAOYSA-N
XLogP8.80
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.22
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoro-5-propan-2-ylnaphthalen-2-ol;ethane with MolForge

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Related Compounds

5-chloro-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoronaphthalen-2-ol
CID 166929162
5-chloro-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoronaphthalen-2-ol
CID 172693423
2-amino-4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane
CID 177213095
4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 177213361
4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8R)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 177212992
2-amino-4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 177213407
4-[4-[3-(difluoromethoxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;ethane
CID 169184112
4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol
CID 165123765
2-amino-4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 177213028
4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol
CID 174348935
N-[4-[6-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide
CID 166550857
4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane
CID 169184126

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoro-5-propan-2-ylnaphthalen-2-ol;ethane?
The IUPAC name of 4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoro-5-propan-2-ylnaphthalen-2-ol;ethane (CID 177213385) is 4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoro-5-propan-2-ylnaphthalen-2-ol;ethane.
What is the SMILES notation for 4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoro-5-propan-2-ylnaphthalen-2-ol;ethane?
The canonical SMILES for 4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoro-5-propan-2-ylnaphthalen-2-ol;ethane is CC.CC(C)c1c(F)ccc2cc(O)cc(-c3c(Cl)cc4c(N5CCNC(C=C(F)F)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.
What is the InChIKey of 4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoro-5-propan-2-ylnaphthalen-2-ol;ethane?
The InChIKey is VHVAAFCXWSGILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClF4N5O2.C2H6/c1-19(2)28-26(37)6-5-20-13-22(46)15-23(29(20)28)30-25(36)16-24-32(31(30)40)42-34(47-18-35-7-3-10-45(35)11-4-8-35)43-33(24)44-12-9-41-21(17-44)14-27(38)39;1-2/h5-6,13-16,19,21,41,46H,3-4,7-12,17-18H2,1-2H3;1-2H3.
What are the key properties of 4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoro-5-propan-2-ylnaphthalen-2-ol;ethane?
4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoro-5-propan-2-ylnaphthalen-2-ol;ethane has a molecular weight of 700.22 g/mol, XLogP of 8.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoro-5-propan-2-ylnaphthalen-2-ol;ethane is sourced from PubChem (CID 177213385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).