(1S,2R,3R,5R)-3-[amino-(4-chlorophenyl)methyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

C18H18Cl2N4O2 — CID 135319119

IUPAC(1S,2R,3R,5R)-3-[amino-(4-chlorophenyl)methyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
SMILESNC(c1ccc(Cl)cc1)[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H18Cl2N4O2/c19-10-3-1-9(2-4-10)14(21)12-7-13(16(26)15(12)25)24-6-5-11-17(20)22-8-23-18(11)24/h1-6,8,12-16,25-26H,7,21H2/t12-,13-,14?,15-,16+/m1/s1
InChIKeyCWLWQFRYWQNFIJ-YZDRTPDPSA-N
MW393.27 g/mol
LogP2.72
Rot. Bonds3

About (1S,2R,3R,5R)-3-[amino-(4-chlorophenyl)methyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-[amino-(4-chlorophenyl)methyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (PubChem CID 135319119) has the molecular formula C18H18Cl2N4O2 and a molecular weight of 393.27 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-[amino-(4-chlorophenyl)methyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-[amino-(4-chlorophenyl)methyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
PubChem CID135319119
Molecular FormulaC18H18Cl2N4O2
Molecular Weight393.27 g/mol
Exact Mass392.08
IUPAC Name(1S,2R,3R,5R)-3-[amino-(4-chlorophenyl)methyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
SMILESNC(c1ccc(Cl)cc1)[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H18Cl2N4O2/c19-10-3-1-9(2-4-10)14(21)12-7-13(16(26)15(12)25)24-6-5-11-17(20)22-8-23-18(11)24/h1-6,8,12-16,25-26H,7,21H2/t12-,13-,14?,15-,16+/m1/s1
InChIKeyCWLWQFRYWQNFIJ-YZDRTPDPSA-N
XLogP2.72
TPSA97.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-[amino-(4-chlorophenyl)methyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-[amino-(4-chlorophenyl)methyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (CID 135319119) is (1S,2R,3R,5R)-3-[amino-(4-chlorophenyl)methyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-[amino-(4-chlorophenyl)methyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-[amino-(4-chlorophenyl)methyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is NC(c1ccc(Cl)cc1)[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,5R)-3-[amino-(4-chlorophenyl)methyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The InChIKey is CWLWQFRYWQNFIJ-YZDRTPDPSA-N. The full InChI is InChI=1S/C18H18Cl2N4O2/c19-10-3-1-9(2-4-10)14(21)12-7-13(16(26)15(12)25)24-6-5-11-17(20)22-8-23-18(11)24/h1-6,8,12-16,25-26H,7,21H2/t12-,13-,14?,15-,16+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-[amino-(4-chlorophenyl)methyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-[amino-(4-chlorophenyl)methyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol has a molecular weight of 393.27 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-[amino-(4-chlorophenyl)methyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 135319119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).