N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C28H28ClF6N5O7 — CID 117075629

About N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117075629) has the molecular formula C28H28ClF6N5O7 and a molecular weight of 696.00 g/mol. Its IUPAC name is N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117075629
• Molecular Formula: C28H28ClF6N5O7
• Molecular Weight: 696.00 g/mol
• Exact Mass: 695.16
• IUPAC Name: N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCOc1cc(-c2ccnc(N)n2)ccc1NC(=O)C1COc2ccc(Cl)cc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26ClN5O3.2C2HF3O2/c1-30(2)9-10-32-22-13-15(19-7-8-27-24(26)29-19)3-5-20(22)28-23(31)17-11-16-12-18(25)4-6-21(16)33-14-17;2*3-2(4,5)1(6)7/h3-8,12-13,17H,9-11,14H2,1-2H3,(H,28,31)(H2,26,27,29);2*(H,6,7)
• InChIKey: SIMZHIJBTYTPEK-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 177.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.00
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117075629) is N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN(C)CCOc1cc(-c2ccnc(N)n2)ccc1NC(=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]phenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SIMZHIJBTYTPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3.2C2HF3O2/c1-30(2)9-10-32-22-13-15(19-7-8-27-24(26)29-19)3-5-20(22)28-23(31)17-11-16-12-18(25)4-6-21(16)33-14-17;2*3-2(4,5)1(6)7/h3-8,12-13,17H,9-11,14H2,1-2H3,(H,28,31)(H2,26,27,29);2*(H,6,7).

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

N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 696.00 g/mol, XLogP of 4.78, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117075629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).