(3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one

C24H25N9O2 — CID 131964835

IUPAC(3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3cnc4c(c3)[C@](C)(N[C@H]3CCOC3)C(=O)N4)ncnc21
InChIInChI=1S/C24H25N9O2/c1-4-33-21(15-9-25-13(2)26-10-15)30-19-18(28-12-29-22(19)33)14-7-17-20(27-8-14)31-23(34)24(17,3)32-16-5-6-35-11-16/h7-10,12,16,32H,4-6,11H2,1-3H3,(H,27,31,34)/t16-,24-/m0/s1
InChIKeyAYBGHIHUAGXZAY-FYSMJZIKSA-N
MW471.53 g/mol
LogP2.22
Rot. Bonds5

About (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one

(3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 131964835) has the molecular formula C24H25N9O2 and a molecular weight of 471.53 g/mol. Its IUPAC name is (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID131964835
Molecular FormulaC24H25N9O2
Molecular Weight471.53 g/mol
Exact Mass471.21
IUPAC Name(3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3cnc4c(c3)[C@](C)(N[C@H]3CCOC3)C(=O)N4)ncnc21
InChIInChI=1S/C24H25N9O2/c1-4-33-21(15-9-25-13(2)26-10-15)30-19-18(28-12-29-22(19)33)14-7-17-20(27-8-14)31-23(34)24(17,3)32-16-5-6-35-11-16/h7-10,12,16,32H,4-6,11H2,1-3H3,(H,27,31,34)/t16-,24-/m0/s1
InChIKeyAYBGHIHUAGXZAY-FYSMJZIKSA-N
XLogP2.22
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one (CID 131964835) is (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one is CCn1c(-c2cnc(C)nc2)nc2c(-c3cnc4c(c3)[C@](C)(N[C@H]3CCOC3)C(=O)N4)ncnc21.
What is the InChIKey of (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is AYBGHIHUAGXZAY-FYSMJZIKSA-N. The full InChI is InChI=1S/C24H25N9O2/c1-4-33-21(15-9-25-13(2)26-10-15)30-19-18(28-12-29-22(19)33)14-7-17-20(27-8-14)31-23(34)24(17,3)32-16-5-6-35-11-16/h7-10,12,16,32H,4-6,11H2,1-3H3,(H,27,31,34)/t16-,24-/m0/s1.
What are the key properties of (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one?
(3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 471.53 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 131964835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).