(1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol

C32H44BrN7O2 — CID 118898684

IUPAC(1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol
SMILESCC(C)N(C[C@H]1C[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1
InChIInChI=1S/C32H44BrN7O2/c1-17(2)39(14-19-12-25(29(42)28(19)41)40-15-22(33)27-30(34)35-16-36-31(27)40)21-10-18(11-21)6-9-26-37-23-8-7-20(32(3,4)5)13-24(23)38-26/h7-8,13,15-19,21,25,28-29,41-42H,6,9-12,14H2,1-5H3,(H,37,38)(H2,34,35,36)/t18?,19-,21?,25-,28-,29+/m1/s1
InChIKeyLMYFIVRXFHHIAA-LHVYEUHASA-N
MW638.66 g/mol
LogP5.35
Rot. Bonds8

About (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol (PubChem CID 118898684) has the molecular formula C32H44BrN7O2 and a molecular weight of 638.66 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol
PubChem CID118898684
Molecular FormulaC32H44BrN7O2
Molecular Weight638.66 g/mol
Exact Mass637.27
IUPAC Name(1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol
SMILESCC(C)N(C[C@H]1C[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1
InChIInChI=1S/C32H44BrN7O2/c1-17(2)39(14-19-12-25(29(42)28(19)41)40-15-22(33)27-30(34)35-16-36-31(27)40)21-10-18(11-21)6-9-26-37-23-8-7-20(32(3,4)5)13-24(23)38-26/h7-8,13,15-19,21,25,28-29,41-42H,6,9-12,14H2,1-5H3,(H,37,38)(H2,34,35,36)/t18?,19-,21?,25-,28-,29+/m1/s1
InChIKeyLMYFIVRXFHHIAA-LHVYEUHASA-N
XLogP5.35
TPSA129.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.66
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol (CID 118898684) is (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol is CC(C)N(C[C@H]1C[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.
What is the InChIKey of (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol?
The InChIKey is LMYFIVRXFHHIAA-LHVYEUHASA-N. The full InChI is InChI=1S/C32H44BrN7O2/c1-17(2)39(14-19-12-25(29(42)28(19)41)40-15-22(33)27-30(34)35-16-36-31(27)40)21-10-18(11-21)6-9-26-37-23-8-7-20(32(3,4)5)13-24(23)38-26/h7-8,13,15-19,21,25,28-29,41-42H,6,9-12,14H2,1-5H3,(H,37,38)(H2,34,35,36)/t18?,19-,21?,25-,28-,29+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol has a molecular weight of 638.66 g/mol, XLogP of 5.35, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 118898684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).