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

C34H29N9O3S — CID 59400268

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-(9H-fluoren-2-yl)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-(9H-fluoren-2-yl)urea (PubChem CID 59400268) has the molecular formula C34H29N9O3S and a molecular weight of 643.73 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-(9H-fluoren-2-yl)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-(9H-fluoren-2-yl)urea
• PubChem CID: 59400268
• Molecular Formula: C34H29N9O3S
• Molecular Weight: 643.73 g/mol
• Exact Mass: 643.21
• 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-(9H-fluoren-2-yl)urea
• SMILES: Nc1nc(NC2Cc3ccccc3N(S(=O)(=O)c3cccc(NC(=O)Nc4ccc5c(c4)Cc4ccccc4-5)c3)C2)c2cn[nH]c2n1
• InChI: InChI=1S/C34H29N9O3S/c35-33-40-31(29-18-36-42-32(29)41-33)37-25-15-21-7-2-4-11-30(21)43(19-25)47(45,46)26-9-5-8-23(17-26)38-34(44)39-24-12-13-28-22(16-24)14-20-6-1-3-10-27(20)28/h1-13,16-18,25H,14-15,19H2,(H2,38,39,44)(H4,35,36,37,40,41,42)
• InChIKey: VVULWEJERIDBMG-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 171.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.73
LogP ≤ 5	5.38
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-(9H-fluoren-2-yl)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-(9H-fluoren-2-yl)urea (CID 59400268) 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-(9H-fluoren-2-yl)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-(9H-fluoren-2-yl)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-(9H-fluoren-2-yl)urea is Nc1nc(NC2Cc3ccccc3N(S(=O)(=O)c3cccc(NC(=O)Nc4ccc5c(c4)Cc4ccccc4-5)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-(9H-fluoren-2-yl)urea?

The InChIKey is VVULWEJERIDBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N9O3S/c35-33-40-31(29-18-36-42-32(29)41-33)37-25-15-21-7-2-4-11-30(21)43(19-25)47(45,46)26-9-5-8-23(17-26)38-34(44)39-24-12-13-28-22(16-24)14-20-6-1-3-10-27(20)28/h1-13,16-18,25H,14-15,19H2,(H2,38,39,44)(H4,35,36,37,40,41,42).

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-(9H-fluoren-2-yl)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-(9H-fluoren-2-yl)urea has a molecular weight of 643.73 g/mol, XLogP of 5.38, 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-(9H-fluoren-2-yl)urea is sourced from PubChem (CID 59400268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).