1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-(2H-triazol-4-yl)pentan-1-one

C23H27N7O — CID 155522727

IUPAC1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-(2H-triazol-4-yl)pentan-1-one
SMILESO=C(CCCCc1cn[nH]n1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1
InChIInChI=1S/C23H27N7O/c31-22(8-4-3-7-19-14-25-29-28-19)30-10-9-21-18(15-30)13-24-23(27-21)26-20-11-16-5-1-2-6-17(16)12-20/h1-2,5-6,13-14,20H,3-4,7-12,15H2,(H,24,26,27)(H,25,28,29)
InChIKeyOVQYMLLMXWBUKV-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.47
Rot. Bonds7

About 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-(2H-triazol-4-yl)pentan-1-one

1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-(2H-triazol-4-yl)pentan-1-one (PubChem CID 155522727) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-(2H-triazol-4-yl)pentan-1-one.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-(2H-triazol-4-yl)pentan-1-one
PubChem CID155522727
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-(2H-triazol-4-yl)pentan-1-one
SMILESO=C(CCCCc1cn[nH]n1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1
InChIInChI=1S/C23H27N7O/c31-22(8-4-3-7-19-14-25-29-28-19)30-10-9-21-18(15-30)13-24-23(27-21)26-20-11-16-5-1-2-6-17(16)12-20/h1-2,5-6,13-14,20H,3-4,7-12,15H2,(H,24,26,27)(H,25,28,29)
InChIKeyOVQYMLLMXWBUKV-UHFFFAOYSA-N
XLogP2.47
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-(2H-triazol-4-yl)pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-(2H-triazol-4-yl)pentan-1-one?
The IUPAC name of 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-(2H-triazol-4-yl)pentan-1-one (CID 155522727) is 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-(2H-triazol-4-yl)pentan-1-one.
What is the SMILES notation for 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-(2H-triazol-4-yl)pentan-1-one?
The canonical SMILES for 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-(2H-triazol-4-yl)pentan-1-one is O=C(CCCCc1cn[nH]n1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1.
What is the InChIKey of 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-(2H-triazol-4-yl)pentan-1-one?
The InChIKey is OVQYMLLMXWBUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c31-22(8-4-3-7-19-14-25-29-28-19)30-10-9-21-18(15-30)13-24-23(27-21)26-20-11-16-5-1-2-6-17(16)12-20/h1-2,5-6,13-14,20H,3-4,7-12,15H2,(H,24,26,27)(H,25,28,29).
What are the key properties of 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-(2H-triazol-4-yl)pentan-1-one?
1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-(2H-triazol-4-yl)pentan-1-one has a molecular weight of 417.52 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-(2H-triazol-4-yl)pentan-1-one is sourced from PubChem (CID 155522727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).