2-N-[2-[(Z)-4-amino-2-methyliminobut-3-enyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C22H26F3N7 — CID 156831585

About 2-N-[2-[(Z)-4-amino-2-methyliminobut-3-enyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[2-[(Z)-4-amino-2-methyliminobut-3-enyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 156831585) has the molecular formula C22H26F3N7 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-N-[2-[(Z)-4-amino-2-methyliminobut-3-enyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-[(Z)-4-amino-2-methyliminobut-3-enyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 156831585
• Molecular Formula: C22H26F3N7
• Molecular Weight: 445.49 g/mol
• Exact Mass: 445.22
• IUPAC Name: 2-N-[2-[(Z)-4-amino-2-methyliminobut-3-enyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: C/N=C(\C=C/N)CN1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc2C1
• InChI: InChI=1S/C22H26F3N7/c1-27-18(6-8-26)13-32-9-7-14-10-17(3-2-15(14)12-32)30-21-28-11-19(22(23,24)25)20(31-21)29-16-4-5-16/h2-3,6,8,10-11,16H,4-5,7,9,12-13,26H2,1H3,(H2,28,29,30,31)/b8-6-,27-18+
• InChIKey: PDDWJCNSGBKRHV-RXLXORKVSA-N
• XLogP: 3.71
• TPSA: 91.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.49
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[(Z)-4-amino-2-methyliminobut-3-enyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[2-[(Z)-4-amino-2-methyliminobut-3-enyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 156831585) is 2-N-[2-[(Z)-4-amino-2-methyliminobut-3-enyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[2-[(Z)-4-amino-2-methyliminobut-3-enyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[2-[(Z)-4-amino-2-methyliminobut-3-enyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is C/N=C(\C=C/N)CN1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc2C1.

What is the InChIKey of 2-N-[2-[(Z)-4-amino-2-methyliminobut-3-enyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is PDDWJCNSGBKRHV-RXLXORKVSA-N. The full InChI is InChI=1S/C22H26F3N7/c1-27-18(6-8-26)13-32-9-7-14-10-17(3-2-15(14)12-32)30-21-28-11-19(22(23,24)25)20(31-21)29-16-4-5-16/h2-3,6,8,10-11,16H,4-5,7,9,12-13,26H2,1H3,(H2,28,29,30,31)/b8-6-,27-18+.

What are the key properties of 2-N-[2-[(Z)-4-amino-2-methyliminobut-3-enyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?

2-N-[2-[(Z)-4-amino-2-methyliminobut-3-enyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 445.49 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-[(Z)-4-amino-2-methyliminobut-3-enyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 156831585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).