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

C30H32ClF3N8O — CID 91455557

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

N-[5-[[4-chloro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 91455557) has the molecular formula C30H32ClF3N8O and a molecular weight of 613.09 g/mol. Its IUPAC name is N-[5-[[4-chloro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[5-[[4-chloro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine
• PubChem CID: 91455557
• Molecular Formula: C30H32ClF3N8O
• Molecular Weight: 613.09 g/mol
• Exact Mass: 612.23
• IUPAC Name: N-[5-[[4-chloro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine
• SMILES: Cc1ccc(CNc2cc(CN3CCCC3)c(Cl)c(C(F)(F)F)c2)cc1Nc1ncnc2cnc(N3CCOCC3)nc12
• InChI: InChI=1S/C30H32ClF3N8O/c1-19-4-5-20(15-35-22-13-21(17-41-6-2-3-7-41)26(31)23(14-22)30(32,33)34)12-24(19)39-28-27-25(37-18-38-28)16-36-29(40-27)42-8-10-43-11-9-42/h4-5,12-14,16,18,35H,2-3,6-11,15,17H2,1H3,(H,37,38,39)
• InChIKey: KFWXDXWMAKELAM-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 91.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.09
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[5-[[4-chloro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine (CID 91455557) is N-[5-[[4-chloro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[5-[[4-chloro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine is Cc1ccc(CNc2cc(CN3CCCC3)c(Cl)c(C(F)(F)F)c2)cc1Nc1ncnc2cnc(N3CCOCC3)nc12.

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

The InChIKey is KFWXDXWMAKELAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF3N8O/c1-19-4-5-20(15-35-22-13-21(17-41-6-2-3-7-41)26(31)23(14-22)30(32,33)34)12-24(19)39-28-27-25(37-18-38-28)16-36-29(40-27)42-8-10-43-11-9-42/h4-5,12-14,16,18,35H,2-3,6-11,15,17H2,1H3,(H,37,38,39).

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

N-[5-[[4-chloro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 613.09 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-chloro-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 91455557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).