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

C24H24N4O3 — CID 10573944

IUPAC(2R,3R,4S,5R)-2-(4-anilino-2-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol
SMILESCc1nc(Nc2ccccc2)c2c(-c3ccccc3)cn([C@@H]3O[C@H](C)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C24H24N4O3/c1-14-20(29)21(30)24(31-14)28-13-18(16-9-5-3-6-10-16)19-22(25-15(2)26-23(19)28)27-17-11-7-4-8-12-17/h3-14,20-21,24,29-30H,1-2H3,(H,25,26,27)/t14-,20-,21-,24-/m1/s1
InChIKeyQTALEPUVMQMVON-VPWKFZTBSA-N
MW416.48 g/mol
LogP3.79
Rot. Bonds4

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

(2R,3R,4S,5R)-2-(4-anilino-2-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol (PubChem CID 10573944) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-anilino-2-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-anilino-2-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol
PubChem CID10573944
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name(2R,3R,4S,5R)-2-(4-anilino-2-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol
SMILESCc1nc(Nc2ccccc2)c2c(-c3ccccc3)cn([C@@H]3O[C@H](C)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C24H24N4O3/c1-14-20(29)21(30)24(31-14)28-13-18(16-9-5-3-6-10-16)19-22(25-15(2)26-23(19)28)27-17-11-7-4-8-12-17/h3-14,20-21,24,29-30H,1-2H3,(H,25,26,27)/t14-,20-,21-,24-/m1/s1
InChIKeyQTALEPUVMQMVON-VPWKFZTBSA-N
XLogP3.79
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-anilino-2-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4-anilino-2-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol (CID 10573944) is (2R,3R,4S,5R)-2-(4-anilino-2-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-anilino-2-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-anilino-2-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol is Cc1nc(Nc2ccccc2)c2c(-c3ccccc3)cn([C@@H]3O[C@H](C)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-anilino-2-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol?
The InChIKey is QTALEPUVMQMVON-VPWKFZTBSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-14-20(29)21(30)24(31-14)28-13-18(16-9-5-3-6-10-16)19-22(25-15(2)26-23(19)28)27-17-11-7-4-8-12-17/h3-14,20-21,24,29-30H,1-2H3,(H,25,26,27)/t14-,20-,21-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-anilino-2-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4-anilino-2-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol has a molecular weight of 416.48 g/mol, XLogP of 3.79, 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-2-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol is sourced from PubChem (CID 10573944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).