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

C29H33Cl2N9O — CID 170445749

IUPAC7-[(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
SMILES[H]/N=C/n1/c(=N/[H])nc(N2C[C@@H](C)N(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C[C@@H]2C)c2nnn(C[C@H]3CCCO3)c21
InChIInChI=1S/C29H33Cl2N9O/c1-18-15-38(27-25-28(39(17-32)29(33)34-27)40(36-35-25)16-24-4-3-13-41-24)19(2)14-37(18)26(20-5-9-22(30)10-6-20)21-7-11-23(31)12-8-21/h5-12,17-19,24,26,32-33H,3-4,13-16H2,1-2H3/b32-17+,33-29+/t18-,19+,24-/m1/s1
InChIKeyPBEYJYXXMYWEBA-YCOLUMJNSA-N
MW594.55 g/mol
LogP4.74
Rot. Bonds7

About 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

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 (PubChem CID 170445749) has the molecular formula C29H33Cl2N9O and a molecular weight of 594.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID170445749
Molecular FormulaC29H33Cl2N9O
Molecular Weight594.55 g/mol
Exact Mass593.22
IUPAC Name7-[(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
SMILES[H]/N=C/n1/c(=N/[H])nc(N2C[C@@H](C)N(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C[C@@H]2C)c2nnn(C[C@H]3CCCO3)c21
InChIInChI=1S/C29H33Cl2N9O/c1-18-15-38(27-25-28(39(17-32)29(33)34-27)40(36-35-25)16-24-4-3-13-41-24)19(2)14-37(18)26(20-5-9-22(30)10-6-20)21-7-11-23(31)12-8-21/h5-12,17-19,24,26,32-33H,3-4,13-16H2,1-2H3/b32-17+,33-29+/t18-,19+,24-/m1/s1
InChIKeyPBEYJYXXMYWEBA-YCOLUMJNSA-N
XLogP4.74
TPSA111.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.55
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine
CID 170435072
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
7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 170433780
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
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
4-[(2S,5R)-4-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433853
6-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-chloro-5-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine
CID 170438892
4-[(2S,5R)-4-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433533
4-[(2S,5R)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433298
4-[(2S,5R)-4-[(1R)-1-(4-bromophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170434951
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C/n1/c(=N/[H])nc(N2C[C@@H](C)N(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C[C@@H]2C)c2nnn(C[C@H]3CCCO3)c21.
What is the InChIKey of 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?
The InChIKey is PBEYJYXXMYWEBA-YCOLUMJNSA-N. The full InChI is InChI=1S/C29H33Cl2N9O/c1-18-15-38(27-25-28(39(17-32)29(33)34-27)40(36-35-25)16-24-4-3-13-41-24)19(2)14-37(18)26(20-5-9-22(30)10-6-20)21-7-11-23(31)12-8-21/h5-12,17-19,24,26,32-33H,3-4,13-16H2,1-2H3/b32-17+,33-29+/t18-,19+,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 594.55 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170445749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).