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

C31H31ClF5N7O — CID 171769917

IUPAC8-[6-chloro-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine
SMILESCN(C)C[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/C31H31ClF5N7O/c1-29-7-6-15(42-29)10-44(12-29)27-17-8-18(32)22(23-20(34)9-19(33)16-4-5-21(38)39-25(16)23)24(35)26(17)40-28(41-27)45-14-30(13-43(2)3)11-31(30,36)37/h4-5,8-9,15,42H,6-7,10-14H2,1-3H3,(H2,38,39)/t15-,29+,30-/m1/s1
InChIKeyBQEUBTSCXYWBTR-BGQQDWSTSA-N
MW648.08 g/mol
LogP5.79
Rot. Bonds7

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

8-[6-chloro-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine (PubChem CID 171769917) has the molecular formula C31H31ClF5N7O and a molecular weight of 648.08 g/mol. Its IUPAC name is 8-[6-chloro-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1S,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-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine
PubChem CID171769917
Molecular FormulaC31H31ClF5N7O
Molecular Weight648.08 g/mol
Exact Mass647.22
IUPAC Name8-[6-chloro-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine
SMILESCN(C)C[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/C31H31ClF5N7O/c1-29-7-6-15(42-29)10-44(12-29)27-17-8-18(32)22(23-20(34)9-19(33)16-4-5-21(38)39-25(16)23)24(35)26(17)40-28(41-27)45-14-30(13-43(2)3)11-31(30,36)37/h4-5,8-9,15,42H,6-7,10-14H2,1-3H3,(H2,38,39)/t15-,29+,30-/m1/s1
InChIKeyBQEUBTSCXYWBTR-BGQQDWSTSA-N
XLogP5.79
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.08
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[6-chloro-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1S,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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Related Compounds

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
1-[(1R)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-6,8-difluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine
CID 175637276
4-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-[(1S,5S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol
CID 175637187
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 166080566
8-[6-chloro-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine
CID 174026293
4-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,8-difluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
CID 171769932
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 167161851
4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 175637381
4-[2-[[(1S,5S)-2-(dimethylamino)-1-bicyclo[3.1.0]hexanyl]methoxy]-6,8-difluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol
CID 171769980
4-[6-chloro-8-fluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R)-pyrrolidin-3-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 166080731
7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-6,8-difluoro-2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazoline
CID 171769786
1-[(1R)-1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[5-chloro-1-methyl-6-(trifluoromethyl)indazol-7-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine
CID 175636823

Frequently Asked Questions

What is the IUPAC name of 8-[6-chloro-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1S,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-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine (CID 171769917) is 8-[6-chloro-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1S,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-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1S,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-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine is CN(C)C[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-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine?
The InChIKey is BQEUBTSCXYWBTR-BGQQDWSTSA-N. The full InChI is InChI=1S/C31H31ClF5N7O/c1-29-7-6-15(42-29)10-44(12-29)27-17-8-18(32)22(23-20(34)9-19(33)16-4-5-21(38)39-25(16)23)24(35)26(17)40-28(41-27)45-14-30(13-43(2)3)11-31(30,36)37/h4-5,8-9,15,42H,6-7,10-14H2,1-3H3,(H2,38,39)/t15-,29+,30-/m1/s1.
What are the key properties of 8-[6-chloro-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5,7-difluoroquinolin-2-amine?
8-[6-chloro-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1S,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 648.08 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-chloro-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoro-4-[(1S,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 171769917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).