methyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexanoate

C23H27F2N5O4 — CID 122584990

IUPACmethyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexanoate
SMILESCOC(=O)[C@@H](CCC(C)(F)F)Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12
InChIInChI=1S/C23H27F2N5O4/c1-23(24,25)10-9-17(21(31)34-4)28-20-19-16(6-5-11-26-19)29-22(30-20)27-13-14-7-8-15(32-2)12-18(14)33-3/h5-8,11-12,17H,9-10,13H2,1-4H3,(H2,27,28,29,30)/t17-/m1/s1
InChIKeyJZLBKIMRLRYXBM-QGZVFWFLSA-N
MW475.50 g/mol
LogP4.04
Rot. Bonds11

About methyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexanoate

methyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexanoate (PubChem CID 122584990) has the molecular formula C23H27F2N5O4 and a molecular weight of 475.50 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexanoate
PubChem CID122584990
Molecular FormulaC23H27F2N5O4
Molecular Weight475.50 g/mol
Exact Mass475.20
IUPAC Namemethyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexanoate
SMILESCOC(=O)[C@@H](CCC(C)(F)F)Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12
InChIInChI=1S/C23H27F2N5O4/c1-23(24,25)10-9-17(21(31)34-4)28-20-19-16(6-5-11-26-19)29-22(30-20)27-13-14-7-8-15(32-2)12-18(14)33-3/h5-8,11-12,17H,9-10,13H2,1-4H3,(H2,27,28,29,30)/t17-/m1/s1
InChIKeyJZLBKIMRLRYXBM-QGZVFWFLSA-N
XLogP4.04
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.04
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]-5,5-difluorohexanoate?
The IUPAC name of methyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexanoate (CID 122584990) is methyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexanoate.
What is the SMILES notation for methyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexanoate?
The canonical SMILES for methyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexanoate is COC(=O)[C@@H](CCC(C)(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]-5,5-difluorohexanoate?
The InChIKey is JZLBKIMRLRYXBM-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27F2N5O4/c1-23(24,25)10-9-17(21(31)34-4)28-20-19-16(6-5-11-26-19)29-22(30-20)27-13-14-7-8-15(32-2)12-18(14)33-3/h5-8,11-12,17H,9-10,13H2,1-4H3,(H2,27,28,29,30)/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]-5,5-difluorohexanoate?
methyl (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5,5-difluorohexanoate has a molecular weight of 475.50 g/mol, XLogP of 4.04, 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]-5,5-difluorohexanoate is sourced from PubChem (CID 122584990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).