2-methyl-N-[1-[2-[[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide

C30H27F3N6O — CID 169186913

About 2-methyl-N-[1-[2-[[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide

2-methyl-N-[1-[2-[[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide (PubChem CID 169186913) has the molecular formula C30H27F3N6O and a molecular weight of 544.58 g/mol. Its IUPAC name is 2-methyl-N-[1-[2-[[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-methyl-N-[1-[2-[[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
• PubChem CID: 169186913
• Molecular Formula: C30H27F3N6O
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.22
• IUPAC Name: 2-methyl-N-[1-[2-[[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc2c(-c3ccccc3CNc3cc(C(F)(F)F)nc4c(C(C)C)cnn34)nccc2c1
• InChI: InChI=1S/C30H27F3N6O/c1-17(2)24-16-36-39-26(14-25(30(31,32)33)38-28(24)39)35-15-20-7-5-6-8-22(20)27-23-10-9-21(37-29(40)18(3)4)13-19(23)11-12-34-27/h5-14,16-17,35H,3,15H2,1-2,4H3,(H,37,40)
• InChIKey: UQLRUAXKGUNLIQ-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[2-[[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?

The IUPAC name of 2-methyl-N-[1-[2-[[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide (CID 169186913) is 2-methyl-N-[1-[2-[[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide.

What is the SMILES notation for 2-methyl-N-[1-[2-[[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?

The canonical SMILES for 2-methyl-N-[1-[2-[[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide is C=C(C)C(=O)Nc1ccc2c(-c3ccccc3CNc3cc(C(F)(F)F)nc4c(C(C)C)cnn34)nccc2c1.

What is the InChIKey of 2-methyl-N-[1-[2-[[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?

The InChIKey is UQLRUAXKGUNLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O/c1-17(2)24-16-36-39-26(14-25(30(31,32)33)38-28(24)39)35-15-20-7-5-6-8-22(20)27-23-10-9-21(37-29(40)18(3)4)13-19(23)11-12-34-27/h5-14,16-17,35H,3,15H2,1-2,4H3,(H,37,40).

What are the key properties of 2-methyl-N-[1-[2-[[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?

2-methyl-N-[1-[2-[[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide has a molecular weight of 544.58 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[1-[2-[[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 169186913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).