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

C23H26F3N5O4 — CID 122585070

IUPACmethyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate
SMILESCOC(=O)[C@@H](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)/t17-/m1/s1
InChIKeyQNKBMMXQTQNTOE-QGZVFWFLSA-N
MW493.49 g/mol
LogP4.34
Rot. Bonds11

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

methyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate (PubChem CID 122585070) has the molecular formula C23H26F3N5O4 and a molecular weight of 493.49 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate
PubChem CID122585070
Molecular FormulaC23H26F3N5O4
Molecular Weight493.49 g/mol
Exact Mass493.19
IUPAC Namemethyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate
SMILESCOC(=O)[C@@H](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)/t17-/m1/s1
InChIKeyQNKBMMXQTQNTOE-QGZVFWFLSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate?
The IUPAC name of methyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate (CID 122585070) is methyl (2R)-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 (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate?
The canonical SMILES for methyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate is COC(=O)[C@@H](CCCC(F)(F)F)Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12.
What is the InChIKey of methyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate?
The InChIKey is QNKBMMXQTQNTOE-QGZVFWFLSA-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)/t17-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate?
methyl (2R)-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 (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoate is sourced from PubChem (CID 122585070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).