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

C30H38F3N7O2 — CID 57388496

IUPAC(1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol
SMILESCC(C)N(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/C30H38F3N7O2/c1-17(2)39(11-4-3-5-25-37-22-9-6-19(30(31,32)33)14-23(22)38-25)15-18-13-24(27(42)26(18)41)40-12-10-21-28(36-20-7-8-20)34-16-35-29(21)40/h6,9-10,12,14,16-18,20,24,26-27,41-42H,3-5,7-8,11,13,15H2,1-2H3,(H,37,38)(H,34,35,36)/t18-,24-,26-,27+/m1/s1
InChIKeyAPFXYZGYPOAORW-YLMCOQJISA-N
MW585.68 g/mol
LogP4.92
Rot. Bonds11

About (1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[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-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol (PubChem CID 57388496) has the molecular formula C30H38F3N7O2 and a molecular weight of 585.68 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[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-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol
PubChem CID57388496
Molecular FormulaC30H38F3N7O2
Molecular Weight585.68 g/mol
Exact Mass585.30
IUPAC Name(1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol
SMILESCC(C)N(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/C30H38F3N7O2/c1-17(2)39(11-4-3-5-25-37-22-9-6-19(30(31,32)33)14-23(22)38-25)15-18-13-24(27(42)26(18)41)40-12-10-21-28(36-20-7-8-20)34-16-35-29(21)40/h6,9-10,12,14,16-18,20,24,26-27,41-42H,3-5,7-8,11,13,15H2,1-2H3,(H,37,38)(H,34,35,36)/t18-,24-,26-,27+/m1/s1
InChIKeyAPFXYZGYPOAORW-YLMCOQJISA-N
XLogP4.92
TPSA115.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.68
LogP ≤ 54.92
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-[[propan-2-yl-[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-[[propan-2-yl-[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-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol (CID 57388496) is (1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[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-[[propan-2-yl-[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-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol is CC(C)N(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-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol?
The InChIKey is APFXYZGYPOAORW-YLMCOQJISA-N. The full InChI is InChI=1S/C30H38F3N7O2/c1-17(2)39(11-4-3-5-25-37-22-9-6-19(30(31,32)33)14-23(22)38-25)15-18-13-24(27(42)26(18)41)40-12-10-21-28(36-20-7-8-20)34-16-35-29(21)40/h6,9-10,12,14,16-18,20,24,26-27,41-42H,3-5,7-8,11,13,15H2,1-2H3,(H,37,38)(H,34,35,36)/t18-,24-,26-,27+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[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-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol has a molecular weight of 585.68 g/mol, XLogP of 4.92, 11 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-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 57388496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).