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

C22H23N5O3 — CID 6481078

IUPAC6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid
SMILESCOc1ccc(C#CCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIInChI=1S/C22H23N5O3/c1-13-16(12-25-21-19(13)20(23)26-22(24)27-21)11-15-10-14(8-9-17(15)30-2)6-4-3-5-7-18(28)29/h8-10,12H,3,5,7,11H2,1-2H3,(H,28,29)(H4,23,24,25,26,27)
InChIKeyWUBUIKIFZDDYMQ-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.70
Rot. Bonds6

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

6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid (PubChem CID 6481078) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid.

Molecular Properties

Compound Name6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid
PubChem CID6481078
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid
SMILESCOc1ccc(C#CCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIInChI=1S/C22H23N5O3/c1-13-16(12-25-21-19(13)20(23)26-22(24)27-21)11-15-10-14(8-9-17(15)30-2)6-4-3-5-7-18(28)29/h8-10,12H,3,5,7,11H2,1-2H3,(H,28,29)(H4,23,24,25,26,27)
InChIKeyWUBUIKIFZDDYMQ-UHFFFAOYSA-N
XLogP2.70
TPSA137.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.70
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 6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid?
The IUPAC name of 6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid (CID 6481078) is 6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid.
What is the SMILES notation for 6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid?
The canonical SMILES for 6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid is COc1ccc(C#CCCCC(=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-methoxyphenyl]hex-5-ynoic acid?
The InChIKey is WUBUIKIFZDDYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-13-16(12-25-21-19(13)20(23)26-22(24)27-21)11-15-10-14(8-9-17(15)30-2)6-4-3-5-7-18(28)29/h8-10,12H,3,5,7,11H2,1-2H3,(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-methoxyphenyl]hex-5-ynoic acid?
6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid has a molecular weight of 405.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-methoxyphenyl]hex-5-ynoic acid is sourced from PubChem (CID 6481078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).