(1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol

C28H34F3N7O2 — CID 57388497

IUPAC(1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol
SMILESCN(CCCCc1nc2ccc(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H34F3N7O2/c1-37(10-3-2-4-23-35-20-8-5-17(28(29,30)31)13-21(20)36-23)14-16-12-22(25(40)24(16)39)38-11-9-19-26(34-18-6-7-18)32-15-33-27(19)38/h5,8-9,11,13,15-16,18,22,24-25,39-40H,2-4,6-7,10,12,14H2,1H3,(H,35,36)(H,32,33,34)/t16-,22-,24-,25+/m1/s1
InChIKeyNXTNUYGGXWDCCU-MJKPMQHNSA-N
MW557.62 g/mol
LogP4.14
Rot. Bonds10

About (1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol (PubChem CID 57388497) has the molecular formula C28H34F3N7O2 and a molecular weight of 557.62 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol
PubChem CID57388497
Molecular FormulaC28H34F3N7O2
Molecular Weight557.62 g/mol
Exact Mass557.27
IUPAC Name(1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol
SMILESCN(CCCCc1nc2ccc(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H34F3N7O2/c1-37(10-3-2-4-23-35-20-8-5-17(28(29,30)31)13-21(20)36-23)14-16-12-22(25(40)24(16)39)38-11-9-19-26(34-18-6-7-18)32-15-33-27(19)38/h5,8-9,11,13,15-16,18,22,24-25,39-40H,2-4,6-7,10,12,14H2,1H3,(H,35,36)(H,32,33,34)/t16-,22-,24-,25+/m1/s1
InChIKeyNXTNUYGGXWDCCU-MJKPMQHNSA-N
XLogP4.14
TPSA115.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.62
LogP ≤ 54.14
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-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]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-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol (CID 57388497) is (1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol is CN(CCCCc1nc2ccc(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol?
The InChIKey is NXTNUYGGXWDCCU-MJKPMQHNSA-N. The full InChI is InChI=1S/C28H34F3N7O2/c1-37(10-3-2-4-23-35-20-8-5-17(28(29,30)31)13-21(20)36-23)14-16-12-22(25(40)24(16)39)38-11-9-19-26(34-18-6-7-18)32-15-33-27(19)38/h5,8-9,11,13,15-16,18,22,24-25,39-40H,2-4,6-7,10,12,14H2,1H3,(H,35,36)(H,32,33,34)/t16-,22-,24-,25+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol has a molecular weight of 557.62 g/mol, XLogP of 4.14, 10 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-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 57388497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).