N-[[4-[[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxymethyl]-2-fluorophenyl]methyl]-N-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]cyclopropanamine

C29H28F4N8O2 — CID 172584265

About N-[[4-[[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxymethyl]-2-fluorophenyl]methyl]-N-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]cyclopropanamine

N-[[4-[[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxymethyl]-2-fluorophenyl]methyl]-N-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]cyclopropanamine (PubChem CID 172584265) has the molecular formula C29H28F4N8O2 and a molecular weight of 596.59 g/mol. Its IUPAC name is N-[[4-[[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxymethyl]-2-fluorophenyl]methyl]-N-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]cyclopropanamine.

Molecular Properties

• Compound Name: N-[[4-[[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxymethyl]-2-fluorophenyl]methyl]-N-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]cyclopropanamine
• PubChem CID: 172584265
• Molecular Formula: C29H28F4N8O2
• Molecular Weight: 596.59 g/mol
• Exact Mass: 596.23
• IUPAC Name: N-[[4-[[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxymethyl]-2-fluorophenyl]methyl]-N-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]cyclopropanamine
• SMILES: C=N/C(=C\N(Cc1ccc(COc2nc(-c3c(OC)ncnc3C3CC3)nc3cn(C)nc23)cc1F)C1CC1)C(F)(F)F
• InChI: InChI=1S/C29H28F4N8O2/c1-34-22(29(31,32)33)13-41(19-8-9-19)11-18-5-4-16(10-20(18)30)14-43-28-25-21(12-40(2)39-25)37-26(38-28)23-24(17-6-7-17)35-15-36-27(23)42-3/h4-5,10,12-13,15,17,19H,1,6-9,11,14H2,2-3H3/b22-13-
• InChIKey: NWUXCQJSNVRRFJ-XKZIYDEJSA-N
• XLogP: 5.49
• TPSA: 103.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.59
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxymethyl]-2-fluorophenyl]methyl]-N-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]cyclopropanamine?

The IUPAC name of N-[[4-[[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxymethyl]-2-fluorophenyl]methyl]-N-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]cyclopropanamine (CID 172584265) is N-[[4-[[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxymethyl]-2-fluorophenyl]methyl]-N-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]cyclopropanamine.

What is the SMILES notation for N-[[4-[[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxymethyl]-2-fluorophenyl]methyl]-N-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]cyclopropanamine?

The canonical SMILES for N-[[4-[[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxymethyl]-2-fluorophenyl]methyl]-N-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]cyclopropanamine is C=N/C(=C\N(Cc1ccc(COc2nc(-c3c(OC)ncnc3C3CC3)nc3cn(C)nc23)cc1F)C1CC1)C(F)(F)F.

What is the InChIKey of N-[[4-[[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxymethyl]-2-fluorophenyl]methyl]-N-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]cyclopropanamine?

The InChIKey is NWUXCQJSNVRRFJ-XKZIYDEJSA-N. The full InChI is InChI=1S/C29H28F4N8O2/c1-34-22(29(31,32)33)13-41(19-8-9-19)11-18-5-4-16(10-20(18)30)14-43-28-25-21(12-40(2)39-25)37-26(38-28)23-24(17-6-7-17)35-15-36-27(23)42-3/h4-5,10,12-13,15,17,19H,1,6-9,11,14H2,2-3H3/b22-13-.

What are the key properties of N-[[4-[[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxymethyl]-2-fluorophenyl]methyl]-N-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]cyclopropanamine?

N-[[4-[[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxymethyl]-2-fluorophenyl]methyl]-N-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]cyclopropanamine has a molecular weight of 596.59 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxymethyl]-2-fluorophenyl]methyl]-N-[(Z)-3,3,3-trifluoro-2-(methylideneamino)prop-1-enyl]cyclopropanamine is sourced from PubChem (CID 172584265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).