4-N-cyclopropyl-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

C20H28FN7O — CID 90901786

About 4-N-cyclopropyl-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

4-N-cyclopropyl-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 90901786) has the molecular formula C20H28FN7O and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-N-cyclopropyl-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 4-N-cyclopropyl-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 90901786
• Molecular Formula: C20H28FN7O
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.23
• IUPAC Name: 4-N-cyclopropyl-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: CCC(C1CCCN1)N(c1ccc(OC)c(F)c1)c1nc(N)nc(NC2CC2)n1
• InChI: InChI=1S/C20H28FN7O/c1-3-16(15-5-4-10-23-15)28(13-8-9-17(29-2)14(21)11-13)20-26-18(22)25-19(27-20)24-12-6-7-12/h8-9,11-12,15-16,23H,3-7,10H2,1-2H3,(H3,22,24,25,26,27)
• InChIKey: MUVPNIWKJFCVRO-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 101.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 4-N-cyclopropyl-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (CID 90901786) is 4-N-cyclopropyl-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 4-N-cyclopropyl-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 4-N-cyclopropyl-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is CCC(C1CCCN1)N(c1ccc(OC)c(F)c1)c1nc(N)nc(NC2CC2)n1.

What is the InChIKey of 4-N-cyclopropyl-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is MUVPNIWKJFCVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN7O/c1-3-16(15-5-4-10-23-15)28(13-8-9-17(29-2)14(21)11-13)20-26-18(22)25-19(27-20)24-12-6-7-12/h8-9,11-12,15-16,23H,3-7,10H2,1-2H3,(H3,22,24,25,26,27).

What are the key properties of 4-N-cyclopropyl-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?

4-N-cyclopropyl-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 401.49 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-cyclopropyl-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 90901786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).