(2R,3S,4R,5R)-2-methyl-5-[5-phenyl-4-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

C22H21N5O3 — CID 10621189

IUPAC(2R,3S,4R,5R)-2-methyl-5-[5-phenyl-4-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4cccnc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H21N5O3/c1-13-18(28)19(29)22(30-13)27-11-16(14-6-3-2-4-7-14)17-20(24-12-25-21(17)27)26-15-8-5-9-23-10-15/h2-13,18-19,22,28-29H,1H3,(H,24,25,26)/t13-,18-,19-,22-/m1/s1
InChIKeyFFBULMGRNCLAGN-ZYFHONAXSA-N
MW403.44 g/mol
LogP2.88
Rot. Bonds4

About (2R,3S,4R,5R)-2-methyl-5-[5-phenyl-4-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-methyl-5-[5-phenyl-4-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 10621189) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-methyl-5-[5-phenyl-4-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-methyl-5-[5-phenyl-4-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
PubChem CID10621189
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name(2R,3S,4R,5R)-2-methyl-5-[5-phenyl-4-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4cccnc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H21N5O3/c1-13-18(28)19(29)22(30-13)27-11-16(14-6-3-2-4-7-14)17-20(24-12-25-21(17)27)26-15-8-5-9-23-10-15/h2-13,18-19,22,28-29H,1H3,(H,24,25,26)/t13-,18-,19-,22-/m1/s1
InChIKeyFFBULMGRNCLAGN-ZYFHONAXSA-N
XLogP2.88
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5R)-2-methyl-5-[5-phenyl-4-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-methyl-5-[5-phenyl-4-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-methyl-5-[5-phenyl-4-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 10621189) is (2R,3S,4R,5R)-2-methyl-5-[5-phenyl-4-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-methyl-5-[5-phenyl-4-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-methyl-5-[5-phenyl-4-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4cccnc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-methyl-5-[5-phenyl-4-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The InChIKey is FFBULMGRNCLAGN-ZYFHONAXSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-13-18(28)19(29)22(30-13)27-11-16(14-6-3-2-4-7-14)17-20(24-12-25-21(17)27)26-15-8-5-9-23-10-15/h2-13,18-19,22,28-29H,1H3,(H,24,25,26)/t13-,18-,19-,22-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-methyl-5-[5-phenyl-4-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-methyl-5-[5-phenyl-4-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 403.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-methyl-5-[5-phenyl-4-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 10621189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).