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N-[4-(2-aminopyrimidin-4-yl)-2-[2-(diethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid

C29H32F3N5O7 — CID 117075916

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-(2-aminopyrimidin-4-yl)-2-[2-(diethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)C(=O)COc1cc(-c2ccnc(N)n2)ccc1NC(=O)C1COc2ccc(OC)cc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31N5O5.C2HF3O2/c1-4-32(5-2)25(33)16-37-24-14-17(21-10-11-29-27(28)31-21)6-8-22(24)30-26(34)19-12-18-13-20(35-3)7-9-23(18)36-15-19;3-2(4,5)1(6)7/h6-11,13-14,19H,4-5,12,15-16H2,1-3H3,(H,30,34)(H2,28,29,31);(H,6,7)
InChIKeyNGMNBVAEXXZPMG-UHFFFAOYSA-N
MW619.60 g/mol
LogP3.80
Rot. Bonds9

About N-[4-(2-aminopyrimidin-4-yl)-2-[2-(diethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid

N-[4-(2-aminopyrimidin-4-yl)-2-[2-(diethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117075916) has the molecular formula C29H32F3N5O7 and a molecular weight of 619.60 g/mol. Its IUPAC name is N-[4-(2-aminopyrimidin-4-yl)-2-[2-(diethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(2-aminopyrimidin-4-yl)-2-[2-(diethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117075916
Molecular FormulaC29H32F3N5O7
Molecular Weight619.60 g/mol
Exact Mass619.23
IUPAC NameN-[4-(2-aminopyrimidin-4-yl)-2-[2-(diethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)C(=O)COc1cc(-c2ccnc(N)n2)ccc1NC(=O)C1COc2ccc(OC)cc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31N5O5.C2HF3O2/c1-4-32(5-2)25(33)16-37-24-14-17(21-10-11-29-27(28)31-21)6-8-22(24)30-26(34)19-12-18-13-20(35-3)7-9-23(18)36-15-19;3-2(4,5)1(6)7/h6-11,13-14,19H,4-5,12,15-16H2,1-3H3,(H,30,34)(H2,28,29,31);(H,6,7)
InChIKeyNGMNBVAEXXZPMG-UHFFFAOYSA-N
XLogP3.80
TPSA166.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.60
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-(2-aminopyrimidin-4-yl)-2-[2-(diethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminopyrimidin-4-yl)-2-[2-(diethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(2-aminopyrimidin-4-yl)-2-[2-(diethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117075916) is N-[4-(2-aminopyrimidin-4-yl)-2-[2-(diethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(2-aminopyrimidin-4-yl)-2-[2-(diethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(2-aminopyrimidin-4-yl)-2-[2-(diethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid is CCN(CC)C(=O)COc1cc(-c2ccnc(N)n2)ccc1NC(=O)C1COc2ccc(OC)cc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(2-aminopyrimidin-4-yl)-2-[2-(diethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NGMNBVAEXXZPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5.C2HF3O2/c1-4-32(5-2)25(33)16-37-24-14-17(21-10-11-29-27(28)31-21)6-8-22(24)30-26(34)19-12-18-13-20(35-3)7-9-23(18)36-15-19;3-2(4,5)1(6)7/h6-11,13-14,19H,4-5,12,15-16H2,1-3H3,(H,30,34)(H2,28,29,31);(H,6,7).
What are the key properties of N-[4-(2-aminopyrimidin-4-yl)-2-[2-(diethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-(2-aminopyrimidin-4-yl)-2-[2-(diethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 619.60 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 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-(diethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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