N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide

C25H30N10O5S — CID 67003767

IUPACN-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide
SMILESCS(=O)(=O)N(CC(O)CO)c1ncc(Nc2ncc3cnn(-c4ccc(NC(=O)CN5CCCC5)cc4)c3n2)cn1
InChIInChI=1S/C25H30N10O5S/c1-41(39,40)34(14-21(37)16-36)25-27-12-19(13-28-25)31-24-26-10-17-11-29-35(23(17)32-24)20-6-4-18(5-7-20)30-22(38)15-33-8-2-3-9-33/h4-7,10-13,21,36-37H,2-3,8-9,14-16H2,1H3,(H,30,38)(H,26,31,32)
InChIKeyGMMVEOHOVNTFHU-UHFFFAOYSA-N
MW582.65 g/mol
LogP0.50
Rot. Bonds11

About N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide

N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide (PubChem CID 67003767) has the molecular formula C25H30N10O5S and a molecular weight of 582.65 g/mol. Its IUPAC name is N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide
PubChem CID67003767
Molecular FormulaC25H30N10O5S
Molecular Weight582.65 g/mol
Exact Mass582.21
IUPAC NameN-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide
SMILESCS(=O)(=O)N(CC(O)CO)c1ncc(Nc2ncc3cnn(-c4ccc(NC(=O)CN5CCCC5)cc4)c3n2)cn1
InChIInChI=1S/C25H30N10O5S/c1-41(39,40)34(14-21(37)16-36)25-27-12-19(13-28-25)31-24-26-10-17-11-29-35(23(17)32-24)20-6-4-18(5-7-20)30-22(38)15-33-8-2-3-9-33/h4-7,10-13,21,36-37H,2-3,8-9,14-16H2,1H3,(H,30,38)(H,26,31,32)
InChIKeyGMMVEOHOVNTFHU-UHFFFAOYSA-N
XLogP0.50
TPSA191.59 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.65
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide with MolForge

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Related Compounds

tert-butyl N-[4-[6-[[6-[2,3-dihydroxypropyl(methylsulfonyl)amino]-3-pyridinyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate
CID 67003226
N-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide
CID 58236358
N-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 145195331
N-[4-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylsulfonylmethanesulfonamide
CID 24961912
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide
CID 54814594
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]propanamide
CID 54814408
N-[4-(diethylsulfamoyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 8901829
N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-2-(methylamino)acetamide;hydrochloride
CID 120704274
3-methyl-N-[4-[(2-piperidin-1-ylacetyl)amino]phenyl]butanamide
CID 54815187
N-[6-(azepan-1-yl)-3-pyridinyl]-2-piperidin-1-ylacetamide
CID 155391895
2-(azepan-1-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide
CID 2104267
2-(azepan-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 732235

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide (CID 67003767) is N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide is CS(=O)(=O)N(CC(O)CO)c1ncc(Nc2ncc3cnn(-c4ccc(NC(=O)CN5CCCC5)cc4)c3n2)cn1.
What is the InChIKey of N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is GMMVEOHOVNTFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N10O5S/c1-41(39,40)34(14-21(37)16-36)25-27-12-19(13-28-25)31-24-26-10-17-11-29-35(23(17)32-24)20-6-4-18(5-7-20)30-22(38)15-33-8-2-3-9-33/h4-7,10-13,21,36-37H,2-3,8-9,14-16H2,1H3,(H,30,38)(H,26,31,32).
What are the key properties of N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide?
N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 582.65 g/mol, XLogP of 0.50, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 67003767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).