5-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]pentanoic acid

C21H25N5O4 — CID 6481074

IUPAC5-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]pentanoic acid
SMILESCOc1ccc(OCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIInChI=1S/C21H25N5O4/c1-12-14(11-24-20-18(12)19(22)25-21(23)26-20)9-13-10-15(6-7-16(13)29-2)30-8-4-3-5-17(27)28/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,27,28)(H4,22,23,24,25,26)
InChIKeyDANSKWKWCHMDDE-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.73
Rot. Bonds9

About 5-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]pentanoic acid

5-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]pentanoic acid (PubChem CID 6481074) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 5-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]pentanoic acid
PubChem CID6481074
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name5-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]pentanoic acid
SMILESCOc1ccc(OCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIInChI=1S/C21H25N5O4/c1-12-14(11-24-20-18(12)19(22)25-21(23)26-20)9-13-10-15(6-7-16(13)29-2)30-8-4-3-5-17(27)28/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,27,28)(H4,22,23,24,25,26)
InChIKeyDANSKWKWCHMDDE-UHFFFAOYSA-N
XLogP2.73
TPSA146.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]butanoic acid
CID 6481073
5-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]pent-4-ynoic acid
CID 6481077
6-[4-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
CID 67259239
5-(4-cyano-3-methoxyphenoxy)pentanoic acid
CID 123565317
4-(3-fluoro-4-methoxyphenoxy)butanoic acid
CID 14661621
4-[2-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]butanoic acid
CID 168842386
4-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethyl]benzoic acid
CID 5271424
4-(4-formyl-3-methoxyphenoxy)butanoic acid
CID 2759226
6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-propylphenoxy]hexanoic acid
CID 44530982
4-(2-amino-4-methoxyphenoxy)butanoic acid
CID 123796019
6-[(3,4-dimethoxy-2,3-dihydroindol-1-yl)methyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 3010902
6-(4-aminophenoxy)hexanoic acid
CID 3028577

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]pentanoic acid?
The IUPAC name of 5-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]pentanoic acid (CID 6481074) is 5-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]pentanoic acid.
What is the SMILES notation for 5-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]pentanoic acid?
The canonical SMILES for 5-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]pentanoic acid is COc1ccc(OCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C.
What is the InChIKey of 5-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]pentanoic acid?
The InChIKey is DANSKWKWCHMDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-12-14(11-24-20-18(12)19(22)25-21(23)26-20)9-13-10-15(6-7-16(13)29-2)30-8-4-3-5-17(27)28/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,27,28)(H4,22,23,24,25,26).
What are the key properties of 5-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]pentanoic acid?
5-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]pentanoic acid has a molecular weight of 411.46 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]pentanoic acid is sourced from PubChem (CID 6481074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).