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

C22H27N5O4 — CID 6481075

IUPAC6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]hexanoic acid
SMILESCOc1ccc(OCCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIInChI=1S/C22H27N5O4/c1-13-15(12-25-21-19(13)20(23)26-22(24)27-21)10-14-11-16(7-8-17(14)30-2)31-9-5-3-4-6-18(28)29/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,28,29)(H4,23,24,25,26,27)
InChIKeyMMMXXNOXIQPQHJ-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.12
Rot. Bonds10

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

6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]hexanoic acid (PubChem CID 6481075) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]hexanoic acid
PubChem CID6481075
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]hexanoic acid
SMILESCOc1ccc(OCCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIInChI=1S/C22H27N5O4/c1-13-15(12-25-21-19(13)20(23)26-22(24)27-21)10-14-11-16(7-8-17(14)30-2)31-9-5-3-4-6-18(28)29/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,28,29)(H4,23,24,25,26,27)
InChIKeyMMMXXNOXIQPQHJ-UHFFFAOYSA-N
XLogP3.12
TPSA146.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]hexanoic acid?
The IUPAC name of 6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]hexanoic acid (CID 6481075) is 6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]hexanoic acid.
What is the SMILES notation for 6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]hexanoic acid?
The canonical SMILES for 6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]hexanoic acid is COc1ccc(OCCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C.
What is the InChIKey of 6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]hexanoic acid?
The InChIKey is MMMXXNOXIQPQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-13-15(12-25-21-19(13)20(23)26-22(24)27-21)10-14-11-16(7-8-17(14)30-2)31-9-5-3-4-6-18(28)29/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,28,29)(H4,23,24,25,26,27).
What are the key properties of 6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]hexanoic acid?
6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]hexanoic acid has a molecular weight of 425.49 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]hexanoic acid is sourced from PubChem (CID 6481075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).