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

C27H24ClN9O3S — CID 59400205

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-(2-chlorophenyl)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-(2-chlorophenyl)urea (PubChem CID 59400205) has the molecular formula C27H24ClN9O3S and a molecular weight of 590.07 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-(2-chlorophenyl)urea.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59400205
• Molecular Formula: C27H24ClN9O3S
• Molecular Weight: 590.07 g/mol
• Exact Mass: 589.14
• IUPAC Name: 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
• SMILES: Nc1nc(NC2Cc3ccccc3N(S(=O)(=O)c3cccc(NC(=O)Nc4ccccc4Cl)c3)C2)c2cn[nH]c2n1
• InChI: InChI=1S/C27H24ClN9O3S/c28-21-9-2-3-10-22(21)33-27(38)32-17-7-5-8-19(13-17)41(39,40)37-15-18(12-16-6-1-4-11-23(16)37)31-24-20-14-30-36-25(20)35-26(29)34-24/h1-11,13-14,18H,12,15H2,(H2,32,33,38)(H4,29,30,31,34,35,36)
• InChIKey: BNZUBIDBBGAMJB-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 171.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.07
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-(2-chlorophenyl)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-(2-chlorophenyl)urea (CID 59400205) 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-(2-chlorophenyl)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-(2-chlorophenyl)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-(2-chlorophenyl)urea is Nc1nc(NC2Cc3ccccc3N(S(=O)(=O)c3cccc(NC(=O)Nc4ccccc4Cl)c3)C2)c2cn[nH]c2n1.

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-(2-chlorophenyl)urea?

The InChIKey is BNZUBIDBBGAMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN9O3S/c28-21-9-2-3-10-22(21)33-27(38)32-17-7-5-8-19(13-17)41(39,40)37-15-18(12-16-6-1-4-11-23(16)37)31-24-20-14-30-36-25(20)35-26(29)34-24/h1-11,13-14,18H,12,15H2,(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-(2-chlorophenyl)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-(2-chlorophenyl)urea has a molecular weight of 590.07 g/mol, XLogP of 4.46, 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-(2-chlorophenyl)urea is sourced from PubChem (CID 59400205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).