(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

C26H32BrN7O — CID 144654768

IUPAC(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
SMILESCN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)C[C@@H]1O)C1CC(CCc2nc3ccc(Br)cc3[nH]2)C1
InChIInChI=1S/C26H32BrN7O/c1-33(18-8-15(9-18)2-5-24-31-21-4-3-17(27)11-22(21)32-24)13-16-10-19(12-23(16)35)34-7-6-20-25(28)29-14-30-26(20)34/h3-4,6-7,11,14-16,18-19,23,35H,2,5,8-10,12-13H2,1H3,(H,31,32)(H2,28,29,30)/t15?,16-,18?,19-,23+/m1/s1
InChIKeyVHEHWJKVFAHSKY-OHNCFBPFSA-N
MW538.49 g/mol
LogP4.31
Rot. Bonds7

About (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

(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 (PubChem CID 144654768) has the molecular formula C26H32BrN7O and a molecular weight of 538.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144654768
Molecular FormulaC26H32BrN7O
Molecular Weight538.49 g/mol
Exact Mass537.19
IUPAC Name(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
SMILESCN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)C[C@@H]1O)C1CC(CCc2nc3ccc(Br)cc3[nH]2)C1
InChIInChI=1S/C26H32BrN7O/c1-33(18-8-15(9-18)2-5-24-31-21-4-3-17(27)11-22(21)32-24)13-16-10-19(12-23(16)35)34-7-6-20-25(28)29-14-30-26(20)34/h3-4,6-7,11,14-16,18-19,23,35H,2,5,8-10,12-13H2,1H3,(H,31,32)(H2,28,29,30)/t15?,16-,18?,19-,23+/m1/s1
InChIKeyVHEHWJKVFAHSKY-OHNCFBPFSA-N
XLogP4.31
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.49
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)C[C@@H]1O)C1CC(CCc2nc3ccc(Br)cc3[nH]2)C1.
What is the InChIKey of (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?
The InChIKey is VHEHWJKVFAHSKY-OHNCFBPFSA-N. The full InChI is InChI=1S/C26H32BrN7O/c1-33(18-8-15(9-18)2-5-24-31-21-4-3-17(27)11-22(21)32-24)13-16-10-19(12-23(16)35)34-7-6-20-25(28)29-14-30-26(20)34/h3-4,6-7,11,14-16,18-19,23,35H,2,5,8-10,12-13H2,1H3,(H,31,32)(H2,28,29,30)/t15?,16-,18?,19-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 538.49 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144654768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).