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

C30H37ClF3N7O2 — CID 57388457

IUPAC(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
SMILESCC(C)N(CCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H37ClF3N7O2/c1-16(2)40(9-4-3-5-25-38-22-12-20(30(32,33)34)21(31)13-23(22)39-25)14-17-11-24(27(43)26(17)42)41-10-8-19-28(37-18-6-7-18)35-15-36-29(19)41/h8,10,12-13,15-18,24,26-27,42-43H,3-7,9,11,14H2,1-2H3,(H,38,39)(H,35,36,37)/t17-,24-,26-,27+/m1/s1
InChIKeyCHEAPESMEKCEQR-UTAWNESOSA-N
MW620.12 g/mol
LogP5.57
Rot. Bonds11

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

(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol (PubChem CID 57388457) has the molecular formula C30H37ClF3N7O2 and a molecular weight of 620.12 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
PubChem CID57388457
Molecular FormulaC30H37ClF3N7O2
Molecular Weight620.12 g/mol
Exact Mass619.26
IUPAC Name(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
SMILESCC(C)N(CCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H37ClF3N7O2/c1-16(2)40(9-4-3-5-25-38-22-12-20(30(32,33)34)21(31)13-23(22)39-25)14-17-11-24(27(43)26(17)42)41-10-8-19-28(37-18-6-7-18)35-15-36-29(19)41/h8,10,12-13,15-18,24,26-27,42-43H,3-7,9,11,14H2,1-2H3,(H,38,39)(H,35,36,37)/t17-,24-,26-,27+/m1/s1
InChIKeyCHEAPESMEKCEQR-UTAWNESOSA-N
XLogP5.57
TPSA115.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.12
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol (CID 57388457) is (1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]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(NC4CC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The InChIKey is CHEAPESMEKCEQR-UTAWNESOSA-N. The full InChI is InChI=1S/C30H37ClF3N7O2/c1-16(2)40(9-4-3-5-25-38-22-12-20(30(32,33)34)21(31)13-23(22)39-25)14-17-11-24(27(43)26(17)42)41-10-8-19-28(37-18-6-7-18)35-15-36-29(19)41/h8,10,12-13,15-18,24,26-27,42-43H,3-7,9,11,14H2,1-2H3,(H,38,39)(H,35,36,37)/t17-,24-,26-,27+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol has a molecular weight of 620.12 g/mol, XLogP of 5.57, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 57388457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).