5-(hydroxymethyl)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol

C24H29N7O4S — CID 123140981

IUPAC5-(hydroxymethyl)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(S(C)(=O)=O)cn4C)n2)cc1CN1CC(O)CC1CO
InChIInChI=1S/C24H29N7O4S/c1-15-16(10-30-12-19(33)9-18(30)14-32)11-31(28-15)23-6-7-25-24(27-23)26-17-4-5-21-20(8-17)22(13-29(21)2)36(3,34)35/h4-8,11,13,18-19,32-33H,9-10,12,14H2,1-3H3,(H,25,26,27)
InChIKeyBDZYVSQZYKURPZ-UHFFFAOYSA-N
MW511.61 g/mol
LogP1.54
Rot. Bonds7

About 5-(hydroxymethyl)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol

5-(hydroxymethyl)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol (PubChem CID 123140981) has the molecular formula C24H29N7O4S and a molecular weight of 511.61 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name5-(hydroxymethyl)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol
PubChem CID123140981
Molecular FormulaC24H29N7O4S
Molecular Weight511.61 g/mol
Exact Mass511.20
IUPAC Name5-(hydroxymethyl)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(S(C)(=O)=O)cn4C)n2)cc1CN1CC(O)CC1CO
InChIInChI=1S/C24H29N7O4S/c1-15-16(10-30-12-19(33)9-18(30)14-32)11-31(28-15)23-6-7-25-24(27-23)26-17-4-5-21-20(8-17)22(13-29(21)2)36(3,34)35/h4-8,11,13,18-19,32-33H,9-10,12,14H2,1-3H3,(H,25,26,27)
InChIKeyBDZYVSQZYKURPZ-UHFFFAOYSA-N
XLogP1.54
TPSA138.40 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-(hydroxymethyl)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol with MolForge

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Related Compounds

cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]methanone
CID 71698401
1-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-3-ol
CID 78153215
5-[[4-[4-[(4-hydroxy-4-methyl-1,2-oxazolidin-2-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindole-3-carbaldehyde
CID 174989807
cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]methanone
CID 71699421
2,2-difluoro-1-[1-methyl-5-[[4-[3-methyl-4-(1,2-oxazolidin-2-ylmethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]ethanone
CID 144835839
(3R)-1-[[1-(2-anilinopyrimidin-4-yl)-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 122192139
cyclopropyl-[5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-propan-2-ylindol-3-yl]methanone
CID 118022996
5-[[4-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-propan-2-ylindole-3-carbaldehyde
CID 174990076
[1-[[3-methyl-1-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-yl] 2,2-dimethylpropanoate
CID 86698995
ethyl 3-acetyl-5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]indole-1-carboxylate
CID 118027502
1-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone
CID 71699249
2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl-ethylamino]propan-1-ol
CID 78153433

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of 5-(hydroxymethyl)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol (CID 123140981) is 5-(hydroxymethyl)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 5-(hydroxymethyl)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 5-(hydroxymethyl)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol is Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(S(C)(=O)=O)cn4C)n2)cc1CN1CC(O)CC1CO.
What is the InChIKey of 5-(hydroxymethyl)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol?
The InChIKey is BDZYVSQZYKURPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O4S/c1-15-16(10-30-12-19(33)9-18(30)14-32)11-31(28-15)23-6-7-25-24(27-23)26-17-4-5-21-20(8-17)22(13-29(21)2)36(3,34)35/h4-8,11,13,18-19,32-33H,9-10,12,14H2,1-3H3,(H,25,26,27).
What are the key properties of 5-(hydroxymethyl)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol?
5-(hydroxymethyl)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol has a molecular weight of 511.61 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 123140981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).