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

C23H29N5O4 — CID 122585007

IUPACmethyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexanoate
SMILESCCCCC(Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)C(=O)OC
InChIInChI=1S/C23H29N5O4/c1-5-6-8-18(22(29)32-4)26-21-20-17(9-7-12-24-20)27-23(28-21)25-14-15-10-11-16(30-2)13-19(15)31-3/h7,9-13,18H,5-6,8,14H2,1-4H3,(H2,25,26,27,28)
InChIKeyGGGFJBDXYGTFEM-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.80
Rot. Bonds11

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

methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexanoate (PubChem CID 122585007) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexanoate
PubChem CID122585007
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Namemethyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexanoate
SMILESCCCCC(Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)C(=O)OC
InChIInChI=1S/C23H29N5O4/c1-5-6-8-18(22(29)32-4)26-21-20-17(9-7-12-24-20)27-23(28-21)25-14-15-10-11-16(30-2)13-19(15)31-3/h7,9-13,18H,5-6,8,14H2,1-4H3,(H2,25,26,27,28)
InChIKeyGGGFJBDXYGTFEM-UHFFFAOYSA-N
XLogP3.80
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexanoate with MolForge

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Related Compounds

4-N-[(2R)-1-aminohexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 122598710
(2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol
CID 122585386
(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one
CID 158486047
tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate
CID 163945113
(2R)-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylhexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylhexan-1-ol
CID 155796718
(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]nonan-2-one
CID 157383740
N-[2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]hexyl]acetamide
CID 134364468
4-N-(3-bromo-2-methoxyphenyl)-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 178019484
(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-6-methylpyrido[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol
CID 122585039
bis((2R,3R)-3-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-1,1,1-trifluoroheptan-2-ol);(2R,3R)-3-amino-1,1,1-trifluoroheptan-2-ol;2,4-dichloropyrido[3,2-d]pyrimidine;(2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol;ethanol;oxolane;(2R,3R)-1,1,1-trifluoro-3-methylheptan-2-ol
CID 167649649
N-[(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroquinazolin-4-yl]amino]hexyl]acetamide
CID 134305651
(2R)-2-[[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-methylpyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
CID 122585284

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexanoate?
The IUPAC name of methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexanoate (CID 122585007) is methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexanoate.
What is the SMILES notation for methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexanoate?
The canonical SMILES for methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexanoate is CCCCC(Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexanoate?
The InChIKey is GGGFJBDXYGTFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-5-6-8-18(22(29)32-4)26-21-20-17(9-7-12-24-20)27-23(28-21)25-14-15-10-11-16(30-2)13-19(15)31-3/h7,9-13,18H,5-6,8,14H2,1-4H3,(H2,25,26,27,28).
What are the key properties of methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexanoate?
methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexanoate has a molecular weight of 439.52 g/mol, XLogP of 3.80, 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]hexanoate is sourced from PubChem (CID 122585007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).