1-[(1S)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine

C31H36ClF4N7O — CID 175637262

IUPAC1-[(1S)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine
SMILESCC[C@@H]1CN(c2nc(OC[C@@]3(CN(C)C)CC3(F)F)nc3c(F)c(-c4c(C)c(Cl)cc5n[nH]c(C)c45)c(F)cc23)C[C@@H](C)N1
InChIInChI=1S/C31H36ClF4N7O/c1-7-18-11-43(10-15(2)37-18)28-19-8-21(33)25(23-16(3)20(32)9-22-24(23)17(4)40-41-22)26(34)27(19)38-29(39-28)44-14-30(13-42(5)6)12-31(30,35)36/h8-9,15,18,37H,7,10-14H2,1-6H3,(H,40,41)/t15-,18-,30+/m1/s1
InChIKeyKKVXDOLTJZFYMM-RBQGVIKNSA-N
MW634.12 g/mol
LogP6.26
Rot. Bonds8

About 1-[(1S)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine

1-[(1S)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine (PubChem CID 175637262) has the molecular formula C31H36ClF4N7O and a molecular weight of 634.12 g/mol. Its IUPAC name is 1-[(1S)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(1S)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine
PubChem CID175637262
Molecular FormulaC31H36ClF4N7O
Molecular Weight634.12 g/mol
Exact Mass633.26
IUPAC Name1-[(1S)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine
SMILESCC[C@@H]1CN(c2nc(OC[C@@]3(CN(C)C)CC3(F)F)nc3c(F)c(-c4c(C)c(Cl)cc5n[nH]c(C)c45)c(F)cc23)C[C@@H](C)N1
InChIInChI=1S/C31H36ClF4N7O/c1-7-18-11-43(10-15(2)37-18)28-19-8-21(33)25(23-16(3)20(32)9-22-24(23)17(4)40-41-22)26(34)27(19)38-29(39-28)44-14-30(13-42(5)6)12-31(30,35)36/h8-9,15,18,37H,7,10-14H2,1-6H3,(H,40,41)/t15-,18-,30+/m1/s1
InChIKeyKKVXDOLTJZFYMM-RBQGVIKNSA-N
XLogP6.26
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.12
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(1S)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine with MolForge

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Launch Full Analysis

Related Compounds

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-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
CID 175638252
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
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
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-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
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
1,5-dichloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 175637452
5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol
CID 175637458
7-(7,8-difluoronaphthalen-1-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
CID 175638503
5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[1-[(2S)-2-methylpyrrolidin-2-yl]ethoxy]quinazolin-7-yl]naphthalen-2-ol
CID 175637428
4-[4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
CID 166080624

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(1S)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine (CID 175637262) is 1-[(1S)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(1S)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(1S)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine is CC[C@@H]1CN(c2nc(OC[C@@]3(CN(C)C)CC3(F)F)nc3c(F)c(-c4c(C)c(Cl)cc5n[nH]c(C)c45)c(F)cc23)C[C@@H](C)N1.
What is the InChIKey of 1-[(1S)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine?
The InChIKey is KKVXDOLTJZFYMM-RBQGVIKNSA-N. The full InChI is InChI=1S/C31H36ClF4N7O/c1-7-18-11-43(10-15(2)37-18)28-19-8-21(33)25(23-16(3)20(32)9-22-24(23)17(4)40-41-22)26(34)27(19)38-29(39-28)44-14-30(13-42(5)6)12-31(30,35)36/h8-9,15,18,37H,7,10-14H2,1-6H3,(H,40,41)/t15-,18-,30+/m1/s1.
What are the key properties of 1-[(1S)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine?
1-[(1S)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine has a molecular weight of 634.12 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 175637262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).