N-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]phenyl]-6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-amine

C31H34F3N7O — CID 90919353

About N-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]phenyl]-6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-amine

N-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]phenyl]-6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-amine (PubChem CID 90919353) has the molecular formula C31H34F3N7O and a molecular weight of 577.66 g/mol. Its IUPAC name is N-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]phenyl]-6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]phenyl]-6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-amine
• PubChem CID: 90919353
• Molecular Formula: C31H34F3N7O
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.28
• IUPAC Name: N-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]phenyl]-6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-amine
• SMILES: Cc1ccc(CNc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1Nc1ncnc2ccc(N3CCOCC3)nc12
• InChI: InChI=1S/C31H34F3N7O/c1-21-4-5-22(18-35-25-15-23(19-40-8-2-3-9-40)14-24(17-25)31(32,33)34)16-27(21)38-30-29-26(36-20-37-30)6-7-28(39-29)41-10-12-42-13-11-41/h4-7,14-17,20,35H,2-3,8-13,18-19H2,1H3,(H,36,37,38)
• InChIKey: RKYJIVRNGDBSDC-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 78.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]phenyl]-6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]phenyl]-6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-amine (CID 90919353) is N-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]phenyl]-6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for N-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]phenyl]-6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]phenyl]-6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-amine is Cc1ccc(CNc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1Nc1ncnc2ccc(N3CCOCC3)nc12.

What is the InChIKey of N-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]phenyl]-6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-amine?

The InChIKey is RKYJIVRNGDBSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N7O/c1-21-4-5-22(18-35-25-15-23(19-40-8-2-3-9-40)14-24(17-25)31(32,33)34)16-27(21)38-30-29-26(36-20-37-30)6-7-28(39-29)41-10-12-42-13-11-41/h4-7,14-17,20,35H,2-3,8-13,18-19H2,1H3,(H,36,37,38).

What are the key properties of N-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]phenyl]-6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-amine?

N-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]phenyl]-6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 577.66 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]phenyl]-6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 90919353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).