Skip to content

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

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

IUPACN-[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)
SMILESCN(C)CCOc1cc(-c2ccnc(N)n2)ccc1NC(=O)C1COc2ccc(Cl)cc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=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)
InChIKeySIMZHIJBTYTPEK-UHFFFAOYSA-N
MW696.00 g/mol
LogP4.78
Rot. Bonds7

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 NameN-[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 CID117075629
Molecular FormulaC28H28ClF6N5O7
Molecular Weight696.00 g/mol
Exact Mass695.16
IUPAC NameN-[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)
SMILESCN(C)CCOc1cc(-c2ccnc(N)n2)ccc1NC(=O)C1COc2ccc(Cl)cc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=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)
InChIKeySIMZHIJBTYTPEK-UHFFFAOYSA-N
XLogP4.78
TPSA177.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.00
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.