1-[3-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(3-methylphenyl)urea

C28H27N9O3S — CID 59400084

IUPAC1-[3-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cccc(S(=O)(=O)N3CC(Nc4nc(N)nc5[nH]ncc45)Cc4ccccc43)c2)c1
InChIInChI=1S/C28H27N9O3S/c1-17-6-4-8-19(12-17)32-28(38)33-20-9-5-10-22(14-20)41(39,40)37-16-21(13-18-7-2-3-11-24(18)37)31-25-23-15-30-36-26(23)35-27(29)34-25/h2-12,14-15,21H,13,16H2,1H3,(H2,32,33,38)(H4,29,30,31,34,35,36)
InChIKeyKAADIYLYWRHFSK-UHFFFAOYSA-N
MW569.65 g/mol
LogP4.12
Rot. Bonds6

About 1-[3-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(3-methylphenyl)urea

1-[3-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 59400084) has the molecular formula C28H27N9O3S and a molecular weight of 569.65 g/mol. Its IUPAC name is 1-[3-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(3-methylphenyl)urea
PubChem CID59400084
Molecular FormulaC28H27N9O3S
Molecular Weight569.65 g/mol
Exact Mass569.20
IUPAC Name1-[3-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cccc(S(=O)(=O)N3CC(Nc4nc(N)nc5[nH]ncc45)Cc4ccccc43)c2)c1
InChIInChI=1S/C28H27N9O3S/c1-17-6-4-8-19(12-17)32-28(38)33-20-9-5-10-22(14-20)41(39,40)37-16-21(13-18-7-2-3-11-24(18)37)31-25-23-15-30-36-26(23)35-27(29)34-25/h2-12,14-15,21H,13,16H2,1H3,(H2,32,33,38)(H4,29,30,31,34,35,36)
InChIKeyKAADIYLYWRHFSK-UHFFFAOYSA-N
XLogP4.12
TPSA171.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.65
LogP ≤ 54.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(2-chlorophenyl)urea
CID 59400205
1-[3-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(9H-fluoren-2-yl)urea
CID 59400268
1-[4-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(9H-fluoren-2-yl)urea
CID 59400305
4-N-[1-(4-ethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 59400224
4-N-[1-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 59400078
4-N-[1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 59400068
1-[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 59400123
4-N-[1-[[2-(4-methoxyphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 59400238
4-chloro-1H-pyrazolo[5,4-d]pyrimidin-6-amine;(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-amine;4-N-[(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 157232515
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-methylphenyl)benzamide
CID 109061663
(3R)-1-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-2H-quinoline-3-carboxamide
CID 52523014
(3R)-1-(2-hydroxy-5-methylphenyl)sulfonyl-3,4-dihydro-2H-quinoline-3-carboxamide
CID 94815017

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[3-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(3-methylphenyl)urea (CID 59400084) is 1-[3-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[3-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[3-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2cccc(S(=O)(=O)N3CC(Nc4nc(N)nc5[nH]ncc45)Cc4ccccc43)c2)c1.
What is the InChIKey of 1-[3-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is KAADIYLYWRHFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9O3S/c1-17-6-4-8-19(12-17)32-28(38)33-20-9-5-10-22(14-20)41(39,40)37-16-21(13-18-7-2-3-11-24(18)37)31-25-23-15-30-36-26(23)35-27(29)34-25/h2-12,14-15,21H,13,16H2,1H3,(H2,32,33,38)(H4,29,30,31,34,35,36).
What are the key properties of 1-[3-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(3-methylphenyl)urea?
1-[3-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 569.65 g/mol, XLogP of 4.12, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 59400084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).