[3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone

C27H29N7O3S — CID 170558084

IUPAC[3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone
SMILESCn1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)C4CC4)ncnc3n2S(=O)(=O)Cc2ccccc2)cn1
InChIInChI=1S/C27H29N7O3S/c1-31-13-20(12-30-31)24-11-23-25(32-14-21-9-10-22(15-32)33(21)27(35)19-7-8-19)28-17-29-26(23)34(24)38(36,37)16-18-5-3-2-4-6-18/h2-6,11-13,17,19,21-22H,7-10,14-16H2,1H3
InChIKeyPCOHKSDHPXSKQJ-UHFFFAOYSA-N
MW531.64 g/mol
LogP2.80
Rot. Bonds6

About [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone

[3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone (PubChem CID 170558084) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone
PubChem CID170558084
Molecular FormulaC27H29N7O3S
Molecular Weight531.64 g/mol
Exact Mass531.21
IUPAC Name[3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone
SMILESCn1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)C4CC4)ncnc3n2S(=O)(=O)Cc2ccccc2)cn1
InChIInChI=1S/C27H29N7O3S/c1-31-13-20(12-30-31)24-11-23-25(32-14-21-9-10-22(15-32)33(21)27(35)19-7-8-19)28-17-29-26(23)34(24)38(36,37)16-18-5-3-2-4-6-18/h2-6,11-13,17,19,21-22H,7-10,14-16H2,1H3
InChIKeyPCOHKSDHPXSKQJ-UHFFFAOYSA-N
XLogP2.80
TPSA106.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone with MolForge

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Related Compounds

[(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 164573066
cyclopropyl-[3-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 164573030
cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 155558729
benzene;cyclobutyl-[4-[2-(1-methylpyrazol-4-yl)-1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 142563288
(2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylpiperazine-1-carboxylic acid
CID 174769239
7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine
CID 141396849
5-benzyl-12-(1-methylpyrazol-4-yl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene
CID 131670504
[(1S,5R)-6-benzylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 72903785
cyclopropyl-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 164573050
4-(4-benzylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 9109711
(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124833087
[4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclohexyl]-methylborinic acid
CID 123364098

Frequently Asked Questions

What is the IUPAC name of [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone?
The IUPAC name of [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone (CID 170558084) is [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone?
The canonical SMILES for [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone is Cn1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)C4CC4)ncnc3n2S(=O)(=O)Cc2ccccc2)cn1.
What is the InChIKey of [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone?
The InChIKey is PCOHKSDHPXSKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-31-13-20(12-30-31)24-11-23-25(32-14-21-9-10-22(15-32)33(21)27(35)19-7-8-19)28-17-29-26(23)34(24)38(36,37)16-18-5-3-2-4-6-18/h2-6,11-13,17,19,21-22H,7-10,14-16H2,1H3.
What are the key properties of [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone?
[3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone has a molecular weight of 531.64 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone is sourced from PubChem (CID 170558084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).