4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-methylpiperazine-1-carbonyl)pyrano[2,3-d]pyrimidin-7-one

C23H25F3N6O3 — CID 166067089

About 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-methylpiperazine-1-carbonyl)pyrano[2,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-methylpiperazine-1-carbonyl)pyrano[2,3-d]pyrimidin-7-one (PubChem CID 166067089) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-methylpiperazine-1-carbonyl)pyrano[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-methylpiperazine-1-carbonyl)pyrano[2,3-d]pyrimidin-7-one
• PubChem CID: 166067089
• Molecular Formula: C23H25F3N6O3
• Molecular Weight: 490.49 g/mol
• Exact Mass: 490.19
• IUPAC Name: 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-methylpiperazine-1-carbonyl)pyrano[2,3-d]pyrimidin-7-one
• SMILES: Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)N3CCN(C)CC3)c(=O)oc2n1
• InChI: InChI=1S/C23H25F3N6O3/c1-12(14-8-15(23(24,25)26)10-16(27)9-14)28-19-17-11-18(21(33)32-6-4-31(3)5-7-32)22(34)35-20(17)30-13(2)29-19/h8-12H,4-7,27H2,1-3H3,(H,28,29,30)/t12-/m1/s1
• InChIKey: BRPGPJSTXKPXBO-GFCCVEGCSA-N
• XLogP: 3.05
• TPSA: 117.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.49
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-methylpiperazine-1-carbonyl)pyrano[2,3-d]pyrimidin-7-one?

The IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-methylpiperazine-1-carbonyl)pyrano[2,3-d]pyrimidin-7-one (CID 166067089) is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-methylpiperazine-1-carbonyl)pyrano[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-methylpiperazine-1-carbonyl)pyrano[2,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-methylpiperazine-1-carbonyl)pyrano[2,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)N3CCN(C)CC3)c(=O)oc2n1.

What is the InChIKey of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-methylpiperazine-1-carbonyl)pyrano[2,3-d]pyrimidin-7-one?

The InChIKey is BRPGPJSTXKPXBO-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H25F3N6O3/c1-12(14-8-15(23(24,25)26)10-16(27)9-14)28-19-17-11-18(21(33)32-6-4-31(3)5-7-32)22(34)35-20(17)30-13(2)29-19/h8-12H,4-7,27H2,1-3H3,(H,28,29,30)/t12-/m1/s1.

What are the key properties of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-methylpiperazine-1-carbonyl)pyrano[2,3-d]pyrimidin-7-one?

4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-methylpiperazine-1-carbonyl)pyrano[2,3-d]pyrimidin-7-one has a molecular weight of 490.49 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-methylpiperazine-1-carbonyl)pyrano[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166067089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).