(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

C26H31Cl2N7O2 — CID 67775549

About (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-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol (PubChem CID 67775549) has the molecular formula C26H31Cl2N7O2 and a molecular weight of 544.49 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 67775549
• Molecular Formula: C26H31Cl2N7O2
• Molecular Weight: 544.49 g/mol
• Exact Mass: 543.19
• IUPAC Name: (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
• SMILES: Nc1ncnc2c1ccn2[C@@H]1C[C@H](CNCC2CC(CCc3nc4cc(Cl)c(Cl)cc4[nH]3)C2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C26H31Cl2N7O2/c27-17-8-19-20(9-18(17)28)34-22(33-19)2-1-13-5-14(6-13)10-30-11-15-7-21(24(37)23(15)36)35-4-3-16-25(29)31-12-32-26(16)35/h3-4,8-9,12-15,21,23-24,30,36-37H,1-2,5-7,10-11H2,(H,33,34)(H2,29,31,32)/t13?,14?,15-,21-,23-,24+/m1/s1
• InChIKey: YANJZHCQMYIBCL-XXXYDWDWSA-N
• XLogP: 3.73
• TPSA: 137.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.49
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Nc1ncnc2c1ccn2[C@@H]1C[C@H](CNCC2CC(CCc3nc4cc(Cl)c(Cl)cc4[nH]3)C2)[C@@H](O)[C@H]1O.

What is the InChIKey of (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?

The InChIKey is YANJZHCQMYIBCL-XXXYDWDWSA-N. The full InChI is InChI=1S/C26H31Cl2N7O2/c27-17-8-19-20(9-18(17)28)34-22(33-19)2-1-13-5-14(6-13)10-30-11-15-7-21(24(37)23(15)36)35-4-3-16-25(29)31-12-32-26(16)35/h3-4,8-9,12-15,21,23-24,30,36-37H,1-2,5-7,10-11H2,(H,33,34)(H2,29,31,32)/t13?,14?,15-,21-,23-,24+/m1/s1.

What are the key properties of (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-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol has a molecular weight of 544.49 g/mol, XLogP of 3.73, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 67775549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).