N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine;7-chloro-1-propan-2-ylpyrazolo[4,5-d]pyrimidine;methane

C32H36Cl2N12 — CID 159567412

IUPACN-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine;7-chloro-1-propan-2-ylpyrazolo[4,5-d]pyrimidine;methane
SMILESC.CC(C)n1ncc2ncnc(Cl)c21.CC(C)n1ncc2ncnc(NCCc3ccc(Nc4nc5ccc(Cl)cc5[nH]4)cc3)c21
InChIInChI=1S/C23H23ClN8.C8H9ClN4.CH4/c1-14(2)32-21-20(12-28-32)26-13-27-22(21)25-10-9-15-3-6-17(7-4-15)29-23-30-18-8-5-16(24)11-19(18)31-23;1-5(2)13-7-6(3-12-13)10-4-11-8(7)9;/h3-8,11-14H,9-10H2,1-2H3,(H,25,26,27)(H2,29,30,31);3-5H,1-2H3;1H4
InChIKeyMHJKTXYYJUYFCC-UHFFFAOYSA-N
MW659.63 g/mol
LogP8.03
Rot. Bonds8

About N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine;7-chloro-1-propan-2-ylpyrazolo[4,5-d]pyrimidine;methane

N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine;7-chloro-1-propan-2-ylpyrazolo[4,5-d]pyrimidine;methane (PubChem CID 159567412) has the molecular formula C32H36Cl2N12 and a molecular weight of 659.63 g/mol. Its IUPAC name is N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine;7-chloro-1-propan-2-ylpyrazolo[4,5-d]pyrimidine;methane.

Molecular Properties

Compound NameN-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine;7-chloro-1-propan-2-ylpyrazolo[4,5-d]pyrimidine;methane
PubChem CID159567412
Molecular FormulaC32H36Cl2N12
Molecular Weight659.63 g/mol
Exact Mass658.26
IUPAC NameN-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine;7-chloro-1-propan-2-ylpyrazolo[4,5-d]pyrimidine;methane
SMILESC.CC(C)n1ncc2ncnc(Cl)c21.CC(C)n1ncc2ncnc(NCCc3ccc(Nc4nc5ccc(Cl)cc5[nH]4)cc3)c21
InChIInChI=1S/C23H23ClN8.C8H9ClN4.CH4/c1-14(2)32-21-20(12-28-32)26-13-27-22(21)25-10-9-15-3-6-17(7-4-15)29-23-30-18-8-5-16(24)11-19(18)31-23;1-5(2)13-7-6(3-12-13)10-4-11-8(7)9;/h3-8,11-14H,9-10H2,1-2H3,(H,25,26,27)(H2,29,30,31);3-5H,1-2H3;1H4
InChIKeyMHJKTXYYJUYFCC-UHFFFAOYSA-N
XLogP8.03
TPSA139.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.63
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine;7-chloro-1-propan-2-ylpyrazolo[4,5-d]pyrimidine;methane with MolForge

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Related Compounds

6-chloro-7-(4-(4-chlorobenzyl)piperazin-1-yl)-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo(4,5-b)pyridine
CID 71454279
(S)-1-(2-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)pyrrolidin-1-yl)-3-(4-(1-methyl-5-(pyridin-4-yl)-1H-pyrazol-3-yl)piperidin-1-yl)propan-1-one
CID 51003599
1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine
CID 164614320
5,6-dichloro-N-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]-1H-benzimidazol-2-amine
CID 164628551
2-chloro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766169
3-chloro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766320
2,3-dichloro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766321
4-chloro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766322
3,4-dichloro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766323
3,5-dichloro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766324
8-(2-Chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]purine
CID 135156161
US9777003, Example 172
CID 136963109

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine;7-chloro-1-propan-2-ylpyrazolo[4,5-d]pyrimidine;methane?
The IUPAC name of N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine;7-chloro-1-propan-2-ylpyrazolo[4,5-d]pyrimidine;methane (CID 159567412) is N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine;7-chloro-1-propan-2-ylpyrazolo[4,5-d]pyrimidine;methane.
What is the SMILES notation for N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine;7-chloro-1-propan-2-ylpyrazolo[4,5-d]pyrimidine;methane?
The canonical SMILES for N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine;7-chloro-1-propan-2-ylpyrazolo[4,5-d]pyrimidine;methane is C.CC(C)n1ncc2ncnc(Cl)c21.CC(C)n1ncc2ncnc(NCCc3ccc(Nc4nc5ccc(Cl)cc5[nH]4)cc3)c21.
What is the InChIKey of N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine;7-chloro-1-propan-2-ylpyrazolo[4,5-d]pyrimidine;methane?
The InChIKey is MHJKTXYYJUYFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN8.C8H9ClN4.CH4/c1-14(2)32-21-20(12-28-32)26-13-27-22(21)25-10-9-15-3-6-17(7-4-15)29-23-30-18-8-5-16(24)11-19(18)31-23;1-5(2)13-7-6(3-12-13)10-4-11-8(7)9;/h3-8,11-14H,9-10H2,1-2H3,(H,25,26,27)(H2,29,30,31);3-5H,1-2H3;1H4.
What are the key properties of N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine;7-chloro-1-propan-2-ylpyrazolo[4,5-d]pyrimidine;methane?
N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine;7-chloro-1-propan-2-ylpyrazolo[4,5-d]pyrimidine;methane has a molecular weight of 659.63 g/mol, XLogP of 8.03, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine;7-chloro-1-propan-2-ylpyrazolo[4,5-d]pyrimidine;methane is sourced from PubChem (CID 159567412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).