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

C24H26FN9O — CID 131964725

IUPAC(3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[(2-fluoro-2-methylpropyl)amino]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3cnc4c(c3)[C@](C)(NCC(C)(C)F)C(=O)N4)ncnc21
InChIInChI=1S/C24H26FN9O/c1-6-34-20(15-9-26-13(2)27-10-15)32-18-17(29-12-30-21(18)34)14-7-16-19(28-8-14)33-22(35)24(16,5)31-11-23(3,4)25/h7-10,12,31H,6,11H2,1-5H3,(H,28,33,35)/t24-/m0/s1
InChIKeyYYXYTTPRFNUTKT-DEOSSOPVSA-N
MW475.53 g/mol
LogP3.18
Rot. Bonds6

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

(3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[(2-fluoro-2-methylpropyl)amino]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 131964725) has the molecular formula C24H26FN9O and a molecular weight of 475.53 g/mol. Its IUPAC name is (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[(2-fluoro-2-methylpropyl)amino]-3-methyl-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-[(2-fluoro-2-methylpropyl)amino]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID131964725
Molecular FormulaC24H26FN9O
Molecular Weight475.53 g/mol
Exact Mass475.22
IUPAC Name(3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[(2-fluoro-2-methylpropyl)amino]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3cnc4c(c3)[C@](C)(NCC(C)(C)F)C(=O)N4)ncnc21
InChIInChI=1S/C24H26FN9O/c1-6-34-20(15-9-26-13(2)27-10-15)32-18-17(29-12-30-21(18)34)14-7-16-19(28-8-14)33-22(35)24(16,5)31-11-23(3,4)25/h7-10,12,31H,6,11H2,1-5H3,(H,28,33,35)/t24-/m0/s1
InChIKeyYYXYTTPRFNUTKT-DEOSSOPVSA-N
XLogP3.18
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[(2-fluoro-2-methylpropyl)amino]-3-methyl-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-[(2-fluoro-2-methylpropyl)amino]-3-methyl-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-[(2-fluoro-2-methylpropyl)amino]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one (CID 131964725) is (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[(2-fluoro-2-methylpropyl)amino]-3-methyl-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-[(2-fluoro-2-methylpropyl)amino]-3-methyl-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-[(2-fluoro-2-methylpropyl)amino]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one is CCn1c(-c2cnc(C)nc2)nc2c(-c3cnc4c(c3)[C@](C)(NCC(C)(C)F)C(=O)N4)ncnc21.
What is the InChIKey of (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[(2-fluoro-2-methylpropyl)amino]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is YYXYTTPRFNUTKT-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H26FN9O/c1-6-34-20(15-9-26-13(2)27-10-15)32-18-17(29-12-30-21(18)34)14-7-16-19(28-8-14)33-22(35)24(16,5)31-11-23(3,4)25/h7-10,12,31H,6,11H2,1-5H3,(H,28,33,35)/t24-/m0/s1.
What are the key properties of (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[(2-fluoro-2-methylpropyl)amino]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one?
(3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-[(2-fluoro-2-methylpropyl)amino]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 475.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-[(2-fluoro-2-methylpropyl)amino]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 131964725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).