(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol

C26H31Cl2N7O — CID 166720176

IUPAC(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol
SMILESCN(C[C@@H]1C[C@@H](O)[C@H](n2ccc3c(N)ncnc32)C1)C1CC(CCc2nc3cc(Cl)c(Cl)cc3[nH]2)C1
InChIInChI=1S/C26H31Cl2N7O/c1-34(12-15-8-22(23(36)9-15)35-5-4-17-25(29)30-13-31-26(17)35)16-6-14(7-16)2-3-24-32-20-10-18(27)19(28)11-21(20)33-24/h4-5,10-11,13-16,22-23,36H,2-3,6-9,12H2,1H3,(H,32,33)(H2,29,30,31)/t14?,15-,16?,22+,23+/m0/s1
InChIKeyXPQHOMQDVZZTFC-XCBLRRHWSA-N
MW528.49 g/mol
LogP4.85
Rot. Bonds7

About (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol

(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol (PubChem CID 166720176) has the molecular formula C26H31Cl2N7O and a molecular weight of 528.49 g/mol. Its IUPAC name is (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol
PubChem CID166720176
Molecular FormulaC26H31Cl2N7O
Molecular Weight528.49 g/mol
Exact Mass527.20
IUPAC Name(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol
SMILESCN(C[C@@H]1C[C@@H](O)[C@H](n2ccc3c(N)ncnc32)C1)C1CC(CCc2nc3cc(Cl)c(Cl)cc3[nH]2)C1
InChIInChI=1S/C26H31Cl2N7O/c1-34(12-15-8-22(23(36)9-15)35-5-4-17-25(29)30-13-31-26(17)35)16-6-14(7-16)2-3-24-32-20-10-18(27)19(28)11-21(20)33-24/h4-5,10-11,13-16,22-23,36H,2-3,6-9,12H2,1H3,(H,32,33)(H2,29,30,31)/t14?,15-,16?,22+,23+/m0/s1
InChIKeyXPQHOMQDVZZTFC-XCBLRRHWSA-N
XLogP4.85
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.49
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol with MolForge

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Related Compounds

(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentan-1-ol
CID 166720191
(3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol
CID 166720180
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol
CID 67775549
(1S,2R,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol
CID 144654768
(1R,2R,3R)-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol
CID 162544197
5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol
CID 123292369
bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol);(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentan-1-ol;(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol
CID 157156432
7-[(1R,3R)-3-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 123398848
7-[(1S,3R)-3-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166720195
(1S,2R,3R,5R)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 118280951
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclopropylmethyl)amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol
CID 161114223
5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]-2-methylcyclopentan-1-ol
CID 77439606

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol?
The IUPAC name of (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol (CID 166720176) is (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol.
What is the SMILES notation for (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol?
The canonical SMILES for (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol is CN(C[C@@H]1C[C@@H](O)[C@H](n2ccc3c(N)ncnc32)C1)C1CC(CCc2nc3cc(Cl)c(Cl)cc3[nH]2)C1.
What is the InChIKey of (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol?
The InChIKey is XPQHOMQDVZZTFC-XCBLRRHWSA-N. The full InChI is InChI=1S/C26H31Cl2N7O/c1-34(12-15-8-22(23(36)9-15)35-5-4-17-25(29)30-13-31-26(17)35)16-6-14(7-16)2-3-24-32-20-10-18(27)19(28)11-21(20)33-24/h4-5,10-11,13-16,22-23,36H,2-3,6-9,12H2,1H3,(H,32,33)(H2,29,30,31)/t14?,15-,16?,22+,23+/m0/s1.
What are the key properties of (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol?
(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol has a molecular weight of 528.49 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 166720176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).