2-(4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

C25H34N6O2 — CID 46072698

IUPAC2-(4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCc3nc(N4CCN(C)CC4)nc(N4CCCC4)c3C2)cc1
InChIInChI=1S/C25H34N6O2/c1-28-13-15-30(16-14-28)25-26-22-9-12-31(18-21(22)24(27-25)29-10-3-4-11-29)23(32)17-19-5-7-20(33-2)8-6-19/h5-8H,3-4,9-18H2,1-2H3
InChIKeyLNLLZMHGQBDBHK-UHFFFAOYSA-N
MW450.59 g/mol
LogP1.96
Rot. Bonds5

About 2-(4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

2-(4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 46072698) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
PubChem CID46072698
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name2-(4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCc3nc(N4CCN(C)CC4)nc(N4CCCC4)c3C2)cc1
InChIInChI=1S/C25H34N6O2/c1-28-13-15-30(16-14-28)25-26-22-9-12-31(18-21(22)24(27-25)29-10-3-4-11-29)23(32)17-19-5-7-20(33-2)8-6-19/h5-8H,3-4,9-18H2,1-2H3
InChIKeyLNLLZMHGQBDBHK-UHFFFAOYSA-N
XLogP1.96
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 46072698) is 2-(4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is COc1ccc(CC(=O)N2CCc3nc(N4CCN(C)CC4)nc(N4CCCC4)c3C2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is LNLLZMHGQBDBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-28-13-15-30(16-14-28)25-26-22-9-12-31(18-21(22)24(27-25)29-10-3-4-11-29)23(32)17-19-5-7-20(33-2)8-6-19/h5-8H,3-4,9-18H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
2-(4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 450.59 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 46072698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).