N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetate)

C28H25ClF7N5O7-2 — CID 117075673

About N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetate)

N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 117075673) has the molecular formula C28H25ClF7N5O7-2 and a molecular weight of 711.97 g/mol. Its IUPAC name is N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 117075673
• Molecular Formula: C28H25ClF7N5O7-2
• Molecular Weight: 711.97 g/mol
• Exact Mass: 711.13
• IUPAC Name: N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: CN(C)CCOc1cc(-c2ccnc(N)n2)c(F)cc1NC(=O)C1COc2ccc(Cl)cc2C1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C24H25ClFN5O3.2C2HF3O2/c1-31(2)7-8-33-22-11-17(19-5-6-28-24(27)30-19)18(26)12-20(22)29-23(32)15-9-14-10-16(25)3-4-21(14)34-13-15;2*3-2(4,5)1(6)7/h3-6,10-12,15H,7-9,13H2,1-2H3,(H,29,32)(H2,27,28,30);2*(H,6,7)/p-2
• InChIKey: LZGIRYVCYUCQST-UHFFFAOYSA-L
• XLogP: 2.25
• TPSA: 182.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.97
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetate) (CID 117075673) is N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetate) is CN(C)CCOc1cc(-c2ccnc(N)n2)c(F)cc1NC(=O)C1COc2ccc(Cl)cc2C1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is LZGIRYVCYUCQST-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H25ClFN5O3.2C2HF3O2/c1-31(2)7-8-33-22-11-17(19-5-6-28-24(27)30-19)18(26)12-20(22)29-23(32)15-9-14-10-16(25)3-4-21(14)34-13-15;2*3-2(4,5)1(6)7/h3-6,10-12,15H,7-9,13H2,1-2H3,(H,29,32)(H2,27,28,30);2*(H,6,7)/p-2.

What are the key properties of N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetate)?

N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 711.97 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 117075673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).