7-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-5-imine

C30H38ClF2N7O — CID 176784498

IUPAC7-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-5-imine
SMILES[H]/N=C/n1/c(=N/[H])cc(N2C[C@@H](C)N(C(c3ccc(Cl)cc3)C3CC(F)(F)C3)C[C@@H]2C)c2nc(C)n(C[C@@H]3CCCO3)c21
InChIInChI=1S/C30H38ClF2N7O/c1-18-15-38(28(22-12-30(32,33)13-22)21-6-8-23(31)9-7-21)19(2)14-37(18)25-11-26(35)40(17-34)29-27(25)36-20(3)39(29)16-24-5-4-10-41-24/h6-9,11,17-19,22,24,28,34-35H,4-5,10,12-16H2,1-3H3/b34-17+,35-26+/t18-,19+,24-,28?/m0/s1
InChIKeyHGHIQXFTEIPCOY-LUIPJMADSA-N
MW586.13 g/mol
LogP5.60
Rot. Bonds7

About 7-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-5-imine

7-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-5-imine (PubChem CID 176784498) has the molecular formula C30H38ClF2N7O and a molecular weight of 586.13 g/mol. Its IUPAC name is 7-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-5-imine.

Molecular Properties

Compound Name7-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-5-imine
PubChem CID176784498
Molecular FormulaC30H38ClF2N7O
Molecular Weight586.13 g/mol
Exact Mass585.28
IUPAC Name7-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-5-imine
SMILES[H]/N=C/n1/c(=N/[H])cc(N2C[C@@H](C)N(C(c3ccc(Cl)cc3)C3CC(F)(F)C3)C[C@@H]2C)c2nc(C)n(C[C@@H]3CCCO3)c21
InChIInChI=1S/C30H38ClF2N7O/c1-18-15-38(28(22-12-30(32,33)13-22)21-6-8-23(31)9-7-21)19(2)14-37(18)25-11-26(35)40(17-34)29-27(25)36-20(3)39(29)16-24-5-4-10-41-24/h6-9,11,17-19,22,24,28,34-35H,4-5,10,12-16H2,1-3H3/b34-17+,35-26+/t18-,19+,24-,28?/m0/s1
InChIKeyHGHIQXFTEIPCOY-LUIPJMADSA-N
XLogP5.60
TPSA86.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.13
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433532
2-chloro-6-[(2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purine
CID 170433832
4-[(2S,5R)-4-[(R)-(3,3-difluorocyclobutyl)-(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433315
2-chloro-6-[(2S,5R)-4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purine
CID 170434387
4-[(2S,5R)-4-[[3-chloro-4-(trifluoromethyl)phenyl]-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433371
4-[(2S,5R)-4-[(3-bromo-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433012
4-[(2S,5R)-4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433080
4-[(2S,5R)-4-[(4-bromo-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433224
6-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)-3H-purin-2-one;ethane
CID 176717048
4-[(2S,5R)-4-[(3-chloro-2,4-difluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433808
7-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidin-5-imine
CID 170445749
4-[(2S,5R)-4-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433910

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-5-imine?
The IUPAC name of 7-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-5-imine (CID 176784498) is 7-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-5-imine.
What is the SMILES notation for 7-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-5-imine?
The canonical SMILES for 7-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-5-imine is [H]/N=C/n1/c(=N/[H])cc(N2C[C@@H](C)N(C(c3ccc(Cl)cc3)C3CC(F)(F)C3)C[C@@H]2C)c2nc(C)n(C[C@@H]3CCCO3)c21.
What is the InChIKey of 7-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-5-imine?
The InChIKey is HGHIQXFTEIPCOY-LUIPJMADSA-N. The full InChI is InChI=1S/C30H38ClF2N7O/c1-18-15-38(28(22-12-30(32,33)13-22)21-6-8-23(31)9-7-21)19(2)14-37(18)25-11-26(35)40(17-34)29-27(25)36-20(3)39(29)16-24-5-4-10-41-24/h6-9,11,17-19,22,24,28,34-35H,4-5,10,12-16H2,1-3H3/b34-17+,35-26+/t18-,19+,24-,28?/m0/s1.
What are the key properties of 7-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-5-imine?
7-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-5-imine has a molecular weight of 586.13 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-5-imine is sourced from PubChem (CID 176784498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).