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

C24H29N9O6S — CID 67003745

IUPACtert-butyl N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-n2ncc3cnc(Nc4cnc(N(CC(O)CO)S(C)(=O)=O)nc4)nc32)cc1
InChIInChI=1S/C24H29N9O6S/c1-24(2,3)39-23(36)30-16-5-7-18(8-6-16)33-20-15(10-28-33)9-25-21(31-20)29-17-11-26-22(27-12-17)32(40(4,37)38)13-19(35)14-34/h5-12,19,34-35H,13-14H2,1-4H3,(H,30,36)(H,25,29,31)
InChIKeyINPYATXPBQLIDN-UHFFFAOYSA-N
MW571.62 g/mol
LogP1.82
Rot. Bonds9

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

tert-butyl N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate (PubChem CID 67003745) has the molecular formula C24H29N9O6S and a molecular weight of 571.62 g/mol. Its IUPAC name is tert-butyl N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate
PubChem CID67003745
Molecular FormulaC24H29N9O6S
Molecular Weight571.62 g/mol
Exact Mass571.20
IUPAC Nametert-butyl N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-n2ncc3cnc(Nc4cnc(N(CC(O)CO)S(C)(=O)=O)nc4)nc32)cc1
InChIInChI=1S/C24H29N9O6S/c1-24(2,3)39-23(36)30-16-5-7-18(8-6-16)33-20-15(10-28-33)9-25-21(31-20)29-17-11-26-22(27-12-17)32(40(4,37)38)13-19(35)14-34/h5-12,19,34-35H,13-14H2,1-4H3,(H,30,36)(H,25,29,31)
InChIKeyINPYATXPBQLIDN-UHFFFAOYSA-N
XLogP1.82
TPSA197.58 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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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-[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
N-(2,3-dihydroxypropyl)-N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]methanesulfonamide
CID 68704485
tert-butyl N-[4-(2,3-dihydroxypropylamino)phenyl]carbamate
CID 168596980
tert-butyl N-[1-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]indazol-5-yl]carbamate
CID 67686467
1-(4-methoxyphenyl)-N-(4-methylsulfanylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 24957876
tert-butyl 7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]indole-1-carboxylate
CID 24998719
tert-butyl N-[5-(1-methylsulfonylpropan-2-ylamino)-2-pyridinyl]carbamate
CID 103936587
tert-butyl N-[1-(2-methyl-1-methylsulfonylpropan-2-yl)pyrazol-4-yl]carbamate
CID 131734075
tert-butyl N-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-pyridinyl]carbamate
CID 107243135
tert-butyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 65142733
tert-butyl N-[6-(5-carbamoyloxy-1-methylpyrazol-4-yl)-3-pyridinyl]carbamate
CID 175520173

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate (CID 67003745) is tert-butyl N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-n2ncc3cnc(Nc4cnc(N(CC(O)CO)S(C)(=O)=O)nc4)nc32)cc1.
What is the InChIKey of tert-butyl N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate?
The InChIKey is INPYATXPBQLIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O6S/c1-24(2,3)39-23(36)30-16-5-7-18(8-6-16)33-20-15(10-28-33)9-25-21(31-20)29-17-11-26-22(27-12-17)32(40(4,37)38)13-19(35)14-34/h5-12,19,34-35H,13-14H2,1-4H3,(H,30,36)(H,25,29,31).
What are the key properties of tert-butyl N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate?
tert-butyl N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate has a molecular weight of 571.62 g/mol, XLogP of 1.82, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[6-[[2-[2,3-dihydroxypropyl(methylsulfonyl)amino]pyrimidin-5-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 67003745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).