6-[(5-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C21H25N7S — CID 20960917

IUPAC6-[(5-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCc1ccc(CN2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)s1
InChIInChI=1S/C21H25N7S/c1-16-3-4-18(29-16)15-26-8-5-19-17(14-26)13-24-21(25-19)28-11-9-27(10-12-28)20-22-6-2-7-23-20/h2-4,6-7,13H,5,8-12,14-15H2,1H3
InChIKeyNOKXFKWVANILRU-UHFFFAOYSA-N
MW407.55 g/mol
LogP2.52
Rot. Bonds4

About 6-[(5-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[(5-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 20960917) has the molecular formula C21H25N7S and a molecular weight of 407.55 g/mol. Its IUPAC name is 6-[(5-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[(5-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID20960917
Molecular FormulaC21H25N7S
Molecular Weight407.55 g/mol
Exact Mass407.19
IUPAC Name6-[(5-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCc1ccc(CN2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)s1
InChIInChI=1S/C21H25N7S/c1-16-3-4-18(29-16)15-26-8-5-19-17(14-26)13-24-21(25-19)28-11-9-27(10-12-28)20-22-6-2-7-23-20/h2-4,6-7,13H,5,8-12,14-15H2,1H3
InChIKeyNOKXFKWVANILRU-UHFFFAOYSA-N
XLogP2.52
TPSA61.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[(5-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 20960917) is 6-[(5-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[(5-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[(5-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is Cc1ccc(CN2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)s1.
What is the InChIKey of 6-[(5-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is NOKXFKWVANILRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7S/c1-16-3-4-18(29-16)15-26-8-5-19-17(14-26)13-24-21(25-19)28-11-9-27(10-12-28)20-22-6-2-7-23-20/h2-4,6-7,13H,5,8-12,14-15H2,1H3.
What are the key properties of 6-[(5-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[(5-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 407.55 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 20960917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).