8-[6-chloro-2-[[(1S)-1-[2-(dimethylamino)ethyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine

C32H33ClF5N7O — CID 175638548

IUPAC8-[6-chloro-2-[[(1S)-1-[2-(dimethylamino)ethyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine
SMILESCN(C)CC[C@@]1(COc2nc(N3C[C@H]4CC[C@](C)(C3)N4)c3cc(Cl)c(-c4c(F)cc(F)c5ccc(N)nc45)c(F)c3n2)CC1(F)F
InChIInChI=1S/C32H33ClF5N7O/c1-30-7-6-16(43-30)12-45(14-30)28-18-10-19(33)23(24-21(35)11-20(34)17-4-5-22(39)40-26(17)24)25(36)27(18)41-29(42-28)46-15-31(8-9-44(2)3)13-32(31,37)38/h4-5,10-11,16,43H,6-9,12-15H2,1-3H3,(H2,39,40)/t16-,30-,31+/m1/s1
InChIKeyMSSDMDDHYBHPCU-JDGJZFLPSA-N
MW662.11 g/mol
LogP6.18
Rot. Bonds8

About 8-[6-chloro-2-[[(1S)-1-[2-(dimethylamino)ethyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine

8-[6-chloro-2-[[(1S)-1-[2-(dimethylamino)ethyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine (PubChem CID 175638548) has the molecular formula C32H33ClF5N7O and a molecular weight of 662.11 g/mol. Its IUPAC name is 8-[6-chloro-2-[[(1S)-1-[2-(dimethylamino)ethyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine.

Molecular Properties

Compound Name8-[6-chloro-2-[[(1S)-1-[2-(dimethylamino)ethyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine
PubChem CID175638548
Molecular FormulaC32H33ClF5N7O
Molecular Weight662.11 g/mol
Exact Mass661.24
IUPAC Name8-[6-chloro-2-[[(1S)-1-[2-(dimethylamino)ethyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine
SMILESCN(C)CC[C@@]1(COc2nc(N3C[C@H]4CC[C@](C)(C3)N4)c3cc(Cl)c(-c4c(F)cc(F)c5ccc(N)nc45)c(F)c3n2)CC1(F)F
InChIInChI=1S/C32H33ClF5N7O/c1-30-7-6-16(43-30)12-45(14-30)28-18-10-19(33)23(24-21(35)11-20(34)17-4-5-22(39)40-26(17)24)25(36)27(18)41-29(42-28)46-15-31(8-9-44(2)3)13-32(31,37)38/h4-5,10-11,16,43H,6-9,12-15H2,1-3H3,(H2,39,40)/t16-,30-,31+/m1/s1
InChIKeyMSSDMDDHYBHPCU-JDGJZFLPSA-N
XLogP6.18
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.11
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[6-chloro-2-[[(1S)-1-[2-(dimethylamino)ethyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[6-chloro-2-[[(1S)-1-[2-(dimethylamino)ethyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine?
The IUPAC name of 8-[6-chloro-2-[[(1S)-1-[2-(dimethylamino)ethyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine (CID 175638548) is 8-[6-chloro-2-[[(1S)-1-[2-(dimethylamino)ethyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine.
What is the SMILES notation for 8-[6-chloro-2-[[(1S)-1-[2-(dimethylamino)ethyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine?
The canonical SMILES for 8-[6-chloro-2-[[(1S)-1-[2-(dimethylamino)ethyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine is CN(C)CC[C@@]1(COc2nc(N3C[C@H]4CC[C@](C)(C3)N4)c3cc(Cl)c(-c4c(F)cc(F)c5ccc(N)nc45)c(F)c3n2)CC1(F)F.
What is the InChIKey of 8-[6-chloro-2-[[(1S)-1-[2-(dimethylamino)ethyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine?
The InChIKey is MSSDMDDHYBHPCU-JDGJZFLPSA-N. The full InChI is InChI=1S/C32H33ClF5N7O/c1-30-7-6-16(43-30)12-45(14-30)28-18-10-19(33)23(24-21(35)11-20(34)17-4-5-22(39)40-26(17)24)25(36)27(18)41-29(42-28)46-15-31(8-9-44(2)3)13-32(31,37)38/h4-5,10-11,16,43H,6-9,12-15H2,1-3H3,(H2,39,40)/t16-,30-,31+/m1/s1.
What are the key properties of 8-[6-chloro-2-[[(1S)-1-[2-(dimethylamino)ethyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine?
8-[6-chloro-2-[[(1S)-1-[2-(dimethylamino)ethyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine has a molecular weight of 662.11 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-chloro-2-[[(1S)-1-[2-(dimethylamino)ethyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine is sourced from PubChem (CID 175638548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).