(2R,3R,4S,5R)-2-[4-anilino-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol

C23H21ClN4O3 — CID 57225577

IUPAC(2R,3R,4S,5R)-2-[4-anilino-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cc(-c3ccccc3Cl)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H21ClN4O3/c1-13-19(29)20(30)23(31-13)28-11-16(15-9-5-6-10-17(15)24)18-21(25-12-26-22(18)28)27-14-7-3-2-4-8-14/h2-13,19-20,23,29-30H,1H3,(H,25,26,27)/t13-,19-,20-,23-/m1/s1
InChIKeyJGMJAPZQJOJZBY-HYYMDVBZSA-N
MW436.90 g/mol
LogP4.13
Rot. Bonds4

About (2R,3R,4S,5R)-2-[4-anilino-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol

(2R,3R,4S,5R)-2-[4-anilino-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol (PubChem CID 57225577) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-anilino-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-anilino-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
PubChem CID57225577
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name(2R,3R,4S,5R)-2-[4-anilino-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cc(-c3ccccc3Cl)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H21ClN4O3/c1-13-19(29)20(30)23(31-13)28-11-16(15-9-5-6-10-17(15)24)18-21(25-12-26-22(18)28)27-14-7-3-2-4-8-14/h2-13,19-20,23,29-30H,1H3,(H,25,26,27)/t13-,19-,20-,23-/m1/s1
InChIKeyJGMJAPZQJOJZBY-HYYMDVBZSA-N
XLogP4.13
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5R)-2-[4-anilino-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-anilino-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-anilino-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol (CID 57225577) is (2R,3R,4S,5R)-2-[4-anilino-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4-anilino-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-anilino-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol is C[C@H]1O[C@@H](n2cc(-c3ccccc3Cl)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-anilino-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
The InChIKey is JGMJAPZQJOJZBY-HYYMDVBZSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-13-19(29)20(30)23(31-13)28-11-16(15-9-5-6-10-17(15)24)18-21(25-12-26-22(18)28)27-14-7-3-2-4-8-14/h2-13,19-20,23,29-30H,1H3,(H,25,26,27)/t13-,19-,20-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-anilino-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-anilino-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol has a molecular weight of 436.90 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-anilino-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 57225577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).