(3S)-3-(cyclopropylmethyl)-5-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]-3-methyl-1H-indol-2-one

C25H27N7O — CID 162671586

IUPAC(3S)-3-(cyclopropylmethyl)-5-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]-3-methyl-1H-indol-2-one
SMILESCCn1ncc(-c2nc3c(-c4ccc5c(c4)[C@](C)(CC4CC4)C(=O)N5)ncnc3n2C)c1C
InChIInChI=1S/C25H27N7O/c1-5-32-14(2)17(12-28-32)22-30-21-20(26-13-27-23(21)31(22)4)16-8-9-19-18(10-16)25(3,24(33)29-19)11-15-6-7-15/h8-10,12-13,15H,5-7,11H2,1-4H3,(H,29,33)/t25-/m0/s1
InChIKeyVXSDLKJLZQRLMC-VWLOTQADSA-N
MW441.54 g/mol
LogP4.23
Rot. Bonds5

About (3S)-3-(cyclopropylmethyl)-5-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]-3-methyl-1H-indol-2-one

(3S)-3-(cyclopropylmethyl)-5-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]-3-methyl-1H-indol-2-one (PubChem CID 162671586) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is (3S)-3-(cyclopropylmethyl)-5-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]-3-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-(cyclopropylmethyl)-5-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]-3-methyl-1H-indol-2-one
PubChem CID162671586
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name(3S)-3-(cyclopropylmethyl)-5-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]-3-methyl-1H-indol-2-one
SMILESCCn1ncc(-c2nc3c(-c4ccc5c(c4)[C@](C)(CC4CC4)C(=O)N5)ncnc3n2C)c1C
InChIInChI=1S/C25H27N7O/c1-5-32-14(2)17(12-28-32)22-30-21-20(26-13-27-23(21)31(22)4)16-8-9-19-18(10-16)25(3,24(33)29-19)11-15-6-7-15/h8-10,12-13,15H,5-7,11H2,1-4H3,(H,29,33)/t25-/m0/s1
InChIKeyVXSDLKJLZQRLMC-VWLOTQADSA-N
XLogP4.23
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Pimitespib
CID 67501411
2-[6-(diethylamino)pyridin-3-yl]-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-N-methyl-1H-1,3-benzodiazole-5-carboxamide
CID 138466007
(3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indol-2-one
CID 145946114
3-methyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide
CID 67501021
(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one
CID 131964682
3-Cyclohexyl-1,8-dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10027595
1,3-Dimethyl-7-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-4,6-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-5-one
CID 10068655
1,8-Dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-3-phenyl-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10322057
US10513523, Example 172
CID 122656081
(3S)-1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 131964573
(3S)-1'-(cyclopropanecarbonyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 131964980
1,1,5'-Trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
CID 167362923

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(cyclopropylmethyl)-5-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]-3-methyl-1H-indol-2-one?
The IUPAC name of (3S)-3-(cyclopropylmethyl)-5-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]-3-methyl-1H-indol-2-one (CID 162671586) is (3S)-3-(cyclopropylmethyl)-5-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]-3-methyl-1H-indol-2-one.
What is the SMILES notation for (3S)-3-(cyclopropylmethyl)-5-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]-3-methyl-1H-indol-2-one?
The canonical SMILES for (3S)-3-(cyclopropylmethyl)-5-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]-3-methyl-1H-indol-2-one is CCn1ncc(-c2nc3c(-c4ccc5c(c4)[C@](C)(CC4CC4)C(=O)N5)ncnc3n2C)c1C.
What is the InChIKey of (3S)-3-(cyclopropylmethyl)-5-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]-3-methyl-1H-indol-2-one?
The InChIKey is VXSDLKJLZQRLMC-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27N7O/c1-5-32-14(2)17(12-28-32)22-30-21-20(26-13-27-23(21)31(22)4)16-8-9-19-18(10-16)25(3,24(33)29-19)11-15-6-7-15/h8-10,12-13,15H,5-7,11H2,1-4H3,(H,29,33)/t25-/m0/s1.
What are the key properties of (3S)-3-(cyclopropylmethyl)-5-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]-3-methyl-1H-indol-2-one?
(3S)-3-(cyclopropylmethyl)-5-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]-3-methyl-1H-indol-2-one has a molecular weight of 441.54 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(cyclopropylmethyl)-5-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]-3-methyl-1H-indol-2-one is sourced from PubChem (CID 162671586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).