methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate

C23H26F3N5O4 — CID 122585069

IUPACmethyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate
SMILESCOC(=O)C(CCCC(F)(F)F)Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12
InChIInChI=1S/C23H26F3N5O4/c1-33-15-9-8-14(18(12-15)34-2)13-28-22-30-16-7-5-11-27-19(16)20(31-22)29-17(21(32)35-3)6-4-10-23(24,25)26/h5,7-9,11-12,17H,4,6,10,13H2,1-3H3,(H2,28,29,30,31)
InChIKeyQNKBMMXQTQNTOE-UHFFFAOYSA-N
MW493.49 g/mol
LogP4.34
Rot. Bonds11

About methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate

methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate (PubChem CID 122585069) has the molecular formula C23H26F3N5O4 and a molecular weight of 493.49 g/mol. Its IUPAC name is methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate
PubChem CID122585069
Molecular FormulaC23H26F3N5O4
Molecular Weight493.49 g/mol
Exact Mass493.19
IUPAC Namemethyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate
SMILESCOC(=O)C(CCCC(F)(F)F)Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12
InChIInChI=1S/C23H26F3N5O4/c1-33-15-9-8-14(18(12-15)34-2)13-28-22-30-16-7-5-11-27-19(16)20(31-22)29-17(21(32)35-3)6-4-10-23(24,25)26/h5,7-9,11-12,17H,4,6,10,13H2,1-3H3,(H2,28,29,30,31)
InChIKeyQNKBMMXQTQNTOE-UHFFFAOYSA-N
XLogP4.34
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate 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 methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate?
The IUPAC name of methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate (CID 122585069) is methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate.
What is the SMILES notation for methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate?
The canonical SMILES for methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate is COC(=O)C(CCCC(F)(F)F)Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12.
What is the InChIKey of methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate?
The InChIKey is QNKBMMXQTQNTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O4/c1-33-15-9-8-14(18(12-15)34-2)13-28-22-30-16-7-5-11-27-19(16)20(31-22)29-17(21(32)35-3)6-4-10-23(24,25)26/h5,7-9,11-12,17H,4,6,10,13H2,1-3H3,(H2,28,29,30,31).
What are the key properties of methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate?
methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate has a molecular weight of 493.49 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate is sourced from PubChem (CID 122585069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).