7-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid

C23H25N5O3 — CID 6481079

IUPAC7-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid
SMILESCOc1ccc(C#CCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIInChI=1S/C23H25N5O3/c1-14-17(13-26-22-20(14)21(24)27-23(25)28-22)12-16-11-15(9-10-18(16)31-2)7-5-3-4-6-8-19(29)30/h9-11,13H,3-4,6,8,12H2,1-2H3,(H,29,30)(H4,24,25,26,27,28)
InChIKeyKGIGVDGEORZUCT-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.09
Rot. Bonds7

About 7-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid

7-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid (PubChem CID 6481079) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 7-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid.

Molecular Properties

Compound Name7-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid
PubChem CID6481079
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name7-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid
SMILESCOc1ccc(C#CCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIInChI=1S/C23H25N5O3/c1-14-17(13-26-22-20(14)21(24)27-23(25)28-22)12-16-11-15(9-10-18(16)31-2)7-5-3-4-6-8-19(29)30/h9-11,13H,3-4,6,8,12H2,1-2H3,(H,29,30)(H4,24,25,26,27,28)
InChIKeyKGIGVDGEORZUCT-UHFFFAOYSA-N
XLogP3.09
TPSA137.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid?
The IUPAC name of 7-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid (CID 6481079) is 7-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid.
What is the SMILES notation for 7-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid?
The canonical SMILES for 7-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid is COc1ccc(C#CCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C.
What is the InChIKey of 7-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid?
The InChIKey is KGIGVDGEORZUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-14-17(13-26-22-20(14)21(24)27-23(25)28-22)12-16-11-15(9-10-18(16)31-2)7-5-3-4-6-8-19(29)30/h9-11,13H,3-4,6,8,12H2,1-2H3,(H,29,30)(H4,24,25,26,27,28).
What are the key properties of 7-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid?
7-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid has a molecular weight of 419.49 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid is sourced from PubChem (CID 6481079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).