(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol

C27H33ClF3N7O2 — CID 76684248

IUPAC(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol
SMILESCC(C)N(CCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H33ClF3N7O2/c1-14(2)37(7-4-3-5-22-35-19-10-17(27(29,30)31)18(28)11-20(19)36-22)12-15-9-21(24(40)23(15)39)38-8-6-16-25(32)33-13-34-26(16)38/h6,8,10-11,13-15,21,23-24,39-40H,3-5,7,9,12H2,1-2H3,(H,35,36)(H2,32,33,34)/t15-,21-,23-,24+/m1/s1
InChIKeyLGCSABFTYYJVBW-JYTHOGFNSA-N
MW580.06 g/mol
LogP4.58
Rot. Bonds9

About (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol (PubChem CID 76684248) has the molecular formula C27H33ClF3N7O2 and a molecular weight of 580.06 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol
PubChem CID76684248
Molecular FormulaC27H33ClF3N7O2
Molecular Weight580.06 g/mol
Exact Mass579.23
IUPAC Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol
SMILESCC(C)N(CCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H33ClF3N7O2/c1-14(2)37(7-4-3-5-22-35-19-10-17(27(29,30)31)18(28)11-20(19)36-22)12-15-9-21(24(40)23(15)39)38-8-6-16-25(32)33-13-34-26(16)38/h6,8,10-11,13-15,21,23-24,39-40H,3-5,7,9,12H2,1-2H3,(H,35,36)(H2,32,33,34)/t15-,21-,23-,24+/m1/s1
InChIKeyLGCSABFTYYJVBW-JYTHOGFNSA-N
XLogP4.58
TPSA129.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.06
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-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-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol (CID 76684248) is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]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-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol is CC(C)N(CCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[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-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol?
The InChIKey is LGCSABFTYYJVBW-JYTHOGFNSA-N. The full InChI is InChI=1S/C27H33ClF3N7O2/c1-14(2)37(7-4-3-5-22-35-19-10-17(27(29,30)31)18(28)11-20(19)36-22)12-15-9-21(24(40)23(15)39)38-8-6-16-25(32)33-13-34-26(16)38/h6,8,10-11,13-15,21,23-24,39-40H,3-5,7,9,12H2,1-2H3,(H,35,36)(H2,32,33,34)/t15-,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-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol has a molecular weight of 580.06 g/mol, XLogP of 4.58, 9 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-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 76684248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).