1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C30H30F3N7O — CID 86290769

About 1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 86290769) has the molecular formula C30H30F3N7O and a molecular weight of 561.61 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 86290769
• Molecular Formula: C30H30F3N7O
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.25
• IUPAC Name: 1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(CN4CCCc5c4cccc5C(F)(F)F)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C30H30F3N7O/c1-2-25(41)39-15-4-6-21(17-39)40-29-26(28(34)35-18-36-29)27(37-40)20-12-10-19(11-13-20)16-38-14-5-7-22-23(30(31,32)33)8-3-9-24(22)38/h2-3,8-13,18,21H,1,4-7,14-17H2,(H2,34,35,36)
• InChIKey: ULDNPNSIMMIYFL-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 86290769) is 1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(CN4CCCc5c4cccc5C(F)(F)F)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is ULDNPNSIMMIYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O/c1-2-25(41)39-15-4-6-21(17-39)40-29-26(28(34)35-18-36-29)27(37-40)20-12-10-19(11-13-20)16-38-14-5-7-22-23(30(31,32)33)8-3-9-24(22)38/h2-3,8-13,18,21H,1,4-7,14-17H2,(H2,34,35,36).

What are the key properties of 1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 561.61 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 86290769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).