5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one

C27H33N7O2 — CID 24891883

IUPAC5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one
SMILESCOc1ccc(CN2C(=O)C(CC(C)C)Nc3ncnc(N4CCN(c5ccccn5)CC4)c32)cc1
InChIInChI=1S/C27H33N7O2/c1-19(2)16-22-27(35)34(17-20-7-9-21(36-3)10-8-20)24-25(31-22)29-18-30-26(24)33-14-12-32(13-15-33)23-6-4-5-11-28-23/h4-11,18-19,22H,12-17H2,1-3H3,(H,29,30,31)
InChIKeyHFUQSNIOKVSENJ-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.58
Rot. Bonds7

About 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one

5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one (PubChem CID 24891883) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one
PubChem CID24891883
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one
SMILESCOc1ccc(CN2C(=O)C(CC(C)C)Nc3ncnc(N4CCN(c5ccccn5)CC4)c32)cc1
InChIInChI=1S/C27H33N7O2/c1-19(2)16-22-27(35)34(17-20-7-9-21(36-3)10-8-20)24-25(31-22)29-18-30-26(24)33-14-12-32(13-15-33)23-6-4-5-11-28-23/h4-11,18-19,22H,12-17H2,1-3H3,(H,29,30,31)
InChIKeyHFUQSNIOKVSENJ-UHFFFAOYSA-N
XLogP3.58
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one (CID 24891883) is 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one is COc1ccc(CN2C(=O)C(CC(C)C)Nc3ncnc(N4CCN(c5ccccn5)CC4)c32)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one?
The InChIKey is HFUQSNIOKVSENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-19(2)16-22-27(35)34(17-20-7-9-21(36-3)10-8-20)24-25(31-22)29-18-30-26(24)33-14-12-32(13-15-33)23-6-4-5-11-28-23/h4-11,18-19,22H,12-17H2,1-3H3,(H,29,30,31).
What are the key properties of 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one?
5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one has a molecular weight of 487.61 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one is sourced from PubChem (CID 24891883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).