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

C24H25N9O — CID 131964662

IUPAC(3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3cnc4c(c3)[C@](C)(NC3CCC3)C(=O)N4)ncnc21
InChIInChI=1S/C24H25N9O/c1-4-33-21(15-10-25-13(2)26-11-15)30-19-18(28-12-29-22(19)33)14-8-17-20(27-9-14)31-23(34)24(17,3)32-16-6-5-7-16/h8-12,16,32H,4-7H2,1-3H3,(H,27,31,34)/t24-/m0/s1
InChIKeyBNJFRNUHOJJDBO-DEOSSOPVSA-N
MW455.53 g/mol
LogP2.98
Rot. Bonds5

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

(3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 131964662) has the molecular formula C24H25N9O and a molecular weight of 455.53 g/mol. Its IUPAC name is (3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID131964662
Molecular FormulaC24H25N9O
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name(3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3cnc4c(c3)[C@](C)(NC3CCC3)C(=O)N4)ncnc21
InChIInChI=1S/C24H25N9O/c1-4-33-21(15-10-25-13(2)26-11-15)30-19-18(28-12-29-22(19)33)14-8-17-20(27-9-14)31-23(34)24(17,3)32-16-6-5-7-16/h8-12,16,32H,4-7H2,1-3H3,(H,27,31,34)/t24-/m0/s1
InChIKeyBNJFRNUHOJJDBO-DEOSSOPVSA-N
XLogP2.98
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-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)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of (3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one (CID 131964662) is (3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for (3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one is CCn1c(-c2cnc(C)nc2)nc2c(-c3cnc4c(c3)[C@](C)(NC3CCC3)C(=O)N4)ncnc21.
What is the InChIKey of (3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is BNJFRNUHOJJDBO-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25N9O/c1-4-33-21(15-10-25-13(2)26-11-15)30-19-18(28-12-29-22(19)33)14-8-17-20(27-9-14)31-23(34)24(17,3)32-16-6-5-7-16/h8-12,16,32H,4-7H2,1-3H3,(H,27,31,34)/t24-/m0/s1.
What are the key properties of (3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one?
(3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 455.53 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 131964662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).