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

C25H30N8O6S — CID 67003226

IUPACtert-butyl N-[4-[6-[[6-[2,3-dihydroxypropyl(methylsulfonyl)amino]-3-pyridinyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-n2ncc3cnc(Nc4ccc(N(CC(O)CO)S(C)(=O)=O)nc4)nc32)cc1
InChIInChI=1S/C25H30N8O6S/c1-25(2,3)39-24(36)30-17-5-8-19(9-6-17)33-22-16(12-28-33)11-27-23(31-22)29-18-7-10-21(26-13-18)32(40(4,37)38)14-20(35)15-34/h5-13,20,34-35H,14-15H2,1-4H3,(H,30,36)(H,27,29,31)
InChIKeyOEYTWVPWWYBXOZ-UHFFFAOYSA-N
MW570.63 g/mol
LogP2.42
Rot. Bonds9

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

tert-butyl N-[4-[6-[[6-[2,3-dihydroxypropyl(methylsulfonyl)amino]-3-pyridinyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate (PubChem CID 67003226) has the molecular formula C25H30N8O6S and a molecular weight of 570.63 g/mol. Its IUPAC name is tert-butyl N-[4-[6-[[6-[2,3-dihydroxypropyl(methylsulfonyl)amino]-3-pyridinyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[6-[[6-[2,3-dihydroxypropyl(methylsulfonyl)amino]-3-pyridinyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate
PubChem CID67003226
Molecular FormulaC25H30N8O6S
Molecular Weight570.63 g/mol
Exact Mass570.20
IUPAC Nametert-butyl N-[4-[6-[[6-[2,3-dihydroxypropyl(methylsulfonyl)amino]-3-pyridinyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-n2ncc3cnc(Nc4ccc(N(CC(O)CO)S(C)(=O)=O)nc4)nc32)cc1
InChIInChI=1S/C25H30N8O6S/c1-25(2,3)39-24(36)30-17-5-8-19(9-6-17)33-22-16(12-28-33)11-27-23(31-22)29-18-7-10-21(26-13-18)32(40(4,37)38)14-20(35)15-34/h5-13,20,34-35H,14-15H2,1-4H3,(H,30,36)(H,27,29,31)
InChIKeyOEYTWVPWWYBXOZ-UHFFFAOYSA-N
XLogP2.42
TPSA184.69 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.63
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

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
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-[6-(dipropylamino)-3-pyridinyl]carbamate
CID 113015728
tert-butyl N-[1-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]indazol-5-yl]carbamate
CID 67686467
tert-butyl N-[6-[benzyl(methyl)amino]-3-pyridinyl]carbamate
CID 113012011
tert-butyl N-[5-(1-methylsulfonylpropan-2-ylamino)-2-pyridinyl]carbamate
CID 103936587
tert-butyl N-[6-(N-methylanilino)-3-pyridinyl]carbamate
CID 113016500
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-[1-(2-methyl-1-methylsulfonylpropan-2-yl)pyrazol-4-yl]carbamate
CID 131734075
tert-butyl N-[6-[formyl(pentyl)amino]-3-pyridinyl]carbamate
CID 123908026

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-[[6-[2,3-dihydroxypropyl(methylsulfonyl)amino]-3-pyridinyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[4-[6-[[6-[2,3-dihydroxypropyl(methylsulfonyl)amino]-3-pyridinyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[6-[[6-[2,3-dihydroxypropyl(methylsulfonyl)amino]-3-pyridinyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[6-[[6-[2,3-dihydroxypropyl(methylsulfonyl)amino]-3-pyridinyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-n2ncc3cnc(Nc4ccc(N(CC(O)CO)S(C)(=O)=O)nc4)nc32)cc1.
What is the InChIKey of tert-butyl N-[4-[6-[[6-[2,3-dihydroxypropyl(methylsulfonyl)amino]-3-pyridinyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate?
The InChIKey is OEYTWVPWWYBXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O6S/c1-25(2,3)39-24(36)30-17-5-8-19(9-6-17)33-22-16(12-28-33)11-27-23(31-22)29-18-7-10-21(26-13-18)32(40(4,37)38)14-20(35)15-34/h5-13,20,34-35H,14-15H2,1-4H3,(H,30,36)(H,27,29,31).
What are the key properties of tert-butyl N-[4-[6-[[6-[2,3-dihydroxypropyl(methylsulfonyl)amino]-3-pyridinyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate?
tert-butyl N-[4-[6-[[6-[2,3-dihydroxypropyl(methylsulfonyl)amino]-3-pyridinyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate has a molecular weight of 570.63 g/mol, XLogP of 2.42, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[6-[[6-[2,3-dihydroxypropyl(methylsulfonyl)amino]-3-pyridinyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 67003226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).