[1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl 2,2,2-trifluoroacetate

C22H20F6N6O2 — CID 87566213

About [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl 2,2,2-trifluoroacetate

[1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 87566213) has the molecular formula C22H20F6N6O2 and a molecular weight of 514.43 g/mol. Its IUPAC name is [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl 2,2,2-trifluoroacetate
• PubChem CID: 87566213
• Molecular Formula: C22H20F6N6O2
• Molecular Weight: 514.43 g/mol
• Exact Mass: 514.16
• IUPAC Name: [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl 2,2,2-trifluoroacetate
• SMILES: CNc1nc(N)nc2nc(-c3c(N4CCCC4COC(=O)C(F)(F)F)cccc3C(F)(F)F)ccc12
• InChI: InChI=1S/C22H20F6N6O2/c1-30-17-12-7-8-14(31-18(12)33-20(29)32-17)16-13(21(23,24)25)5-2-6-15(16)34-9-3-4-11(34)10-36-19(35)22(26,27)28/h2,5-8,11H,3-4,9-10H2,1H3,(H3,29,30,31,32,33)
• InChIKey: IPDHAFFFPIPDQZ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 106.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl 2,2,2-trifluoroacetate?

The IUPAC name of [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl 2,2,2-trifluoroacetate (CID 87566213) is [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl 2,2,2-trifluoroacetate is CNc1nc(N)nc2nc(-c3c(N4CCCC4COC(=O)C(F)(F)F)cccc3C(F)(F)F)ccc12.

What is the InChIKey of [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl 2,2,2-trifluoroacetate?

The InChIKey is IPDHAFFFPIPDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N6O2/c1-30-17-12-7-8-14(31-18(12)33-20(29)32-17)16-13(21(23,24)25)5-2-6-15(16)34-9-3-4-11(34)10-36-19(35)22(26,27)28/h2,5-8,11H,3-4,9-10H2,1H3,(H3,29,30,31,32,33).

What are the key properties of [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl 2,2,2-trifluoroacetate?

[1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 514.43 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87566213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).