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

C25H26N8O — CID 131964656

IUPAC(3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(NC3CCC3)C(=O)N4)ncnc21
InChIInChI=1S/C25H26N8O/c1-4-33-22(16-11-26-14(2)27-12-16)31-21-20(28-13-29-23(21)33)15-8-9-19-18(10-15)25(3,24(34)30-19)32-17-6-5-7-17/h8-13,17,32H,4-7H2,1-3H3,(H,30,34)/t25-/m0/s1
InChIKeyWWASZRLKXAUNIT-VWLOTQADSA-N
MW454.54 g/mol
LogP3.59
Rot. Bonds5

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

(3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one (PubChem CID 131964656) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is (3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one
PubChem CID131964656
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name(3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(NC3CCC3)C(=O)N4)ncnc21
InChIInChI=1S/C25H26N8O/c1-4-33-22(16-11-26-14(2)27-12-16)31-21-20(28-13-29-23(21)33)15-8-9-19-18(10-15)25(3,24(34)30-19)32-17-6-5-7-17/h8-13,17,32H,4-7H2,1-3H3,(H,30,34)/t25-/m0/s1
InChIKeyWWASZRLKXAUNIT-VWLOTQADSA-N
XLogP3.59
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-indol-2-one?
The IUPAC name of (3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one (CID 131964656) is (3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-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-indol-2-one?
The canonical SMILES for (3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one is CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(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-indol-2-one?
The InChIKey is WWASZRLKXAUNIT-VWLOTQADSA-N. The full InChI is InChI=1S/C25H26N8O/c1-4-33-22(16-11-26-14(2)27-12-16)31-21-20(28-13-29-23(21)33)15-8-9-19-18(10-15)25(3,24(34)30-19)32-17-6-5-7-17/h8-13,17,32H,4-7H2,1-3H3,(H,30,34)/t25-/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-indol-2-one?
(3S)-3-(cyclobutylamino)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one has a molecular weight of 454.54 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-indol-2-one is sourced from PubChem (CID 131964656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).