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

C23H23N9O2 — CID 131964801

IUPAC(3S)-3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCc1ncc(-c2nc3c(-c4cnc5c(c4)[C@](C)(N[C@H]4CCOC4)C(=O)N5)ncnc3n2C)cn1
InChIInChI=1S/C23H23N9O2/c1-12-24-8-14(9-25-12)20-29-18-17(27-11-28-21(18)32(20)3)13-6-16-19(26-7-13)30-22(33)23(16,2)31-15-4-5-34-10-15/h6-9,11,15,31H,4-5,10H2,1-3H3,(H,26,30,33)/t15-,23-/m0/s1
InChIKeyKOJUGTUREQCBQO-WNSKOXEYSA-N
MW457.50 g/mol
LogP1.74
Rot. Bonds4

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

(3S)-3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 131964801) has the molecular formula C23H23N9O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is (3S)-3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID131964801
Molecular FormulaC23H23N9O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name(3S)-3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCc1ncc(-c2nc3c(-c4cnc5c(c4)[C@](C)(N[C@H]4CCOC4)C(=O)N5)ncnc3n2C)cn1
InChIInChI=1S/C23H23N9O2/c1-12-24-8-14(9-25-12)20-29-18-17(27-11-28-21(18)32(20)3)13-6-16-19(26-7-13)30-22(33)23(16,2)31-15-4-5-34-10-15/h6-9,11,15,31H,4-5,10H2,1-3H3,(H,26,30,33)/t15-,23-/m0/s1
InChIKeyKOJUGTUREQCBQO-WNSKOXEYSA-N
XLogP1.74
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-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)-3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of (3S)-3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one (CID 131964801) is (3S)-3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (3S)-3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for (3S)-3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one is Cc1ncc(-c2nc3c(-c4cnc5c(c4)[C@](C)(N[C@H]4CCOC4)C(=O)N5)ncnc3n2C)cn1.
What is the InChIKey of (3S)-3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is KOJUGTUREQCBQO-WNSKOXEYSA-N. The full InChI is InChI=1S/C23H23N9O2/c1-12-24-8-14(9-25-12)20-29-18-17(27-11-28-21(18)32(20)3)13-6-16-19(26-7-13)30-22(33)23(16,2)31-15-4-5-34-10-15/h6-9,11,15,31H,4-5,10H2,1-3H3,(H,26,30,33)/t15-,23-/m0/s1.
What are the key properties of (3S)-3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one?
(3S)-3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 457.50 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[[(3S)-oxolan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 131964801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).