2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidine

C17H19N5S — CID 172780100

IUPAC2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidine
SMILESc1cncc(CN2CCN(Cc3ncc4sccc4n3)CC2)c1
InChIInChI=1S/C17H19N5S/c1-2-14(10-18-4-1)12-21-5-7-22(8-6-21)13-17-19-11-16-15(20-17)3-9-23-16/h1-4,9-11H,5-8,12-13H2
InChIKeyODHXBGJNVPRONS-UHFFFAOYSA-N
MW325.44 g/mol
LogP2.40
Rot. Bonds4

About 2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidine

2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidine (PubChem CID 172780100) has the molecular formula C17H19N5S and a molecular weight of 325.44 g/mol. Its IUPAC name is 2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidine
PubChem CID172780100
Molecular FormulaC17H19N5S
Molecular Weight325.44 g/mol
Exact Mass325.14
IUPAC Name2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidine
SMILESc1cncc(CN2CCN(Cc3ncc4sccc4n3)CC2)c1
InChIInChI=1S/C17H19N5S/c1-2-14(10-18-4-1)12-21-5-7-22(8-6-21)13-17-19-11-16-15(20-17)3-9-23-16/h1-4,9-11H,5-8,12-13H2
InChIKeyODHXBGJNVPRONS-UHFFFAOYSA-N
XLogP2.40
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxaline
CID 33378276
5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-amine
CID 120902080
12-(pyridin-3-ylmethyl)-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92570705
1-(naphthalen-1-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine
CID 770178
N-propan-2-yl-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]pyrimidin-2-amine
CID 77096467
16-(pyridin-3-ylmethyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 11523230
1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide
CID 68939346
1,4-dimethylpiperazine;1,3-dimethylpyrrolidine;1-methyl-4-(pyridin-3-ylmethyl)piperazine
CID 167693775
1-methanidyl-4-(pyridin-3-ylmethyl)piperazin-1-ium
CID 166017108
3-[(4,4-difluoropiperidin-1-yl)methyl]pyridine
CID 117007748
(3-phenylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 134045017

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidine?
The IUPAC name of 2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidine (CID 172780100) is 2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidine.
What is the SMILES notation for 2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidine?
The canonical SMILES for 2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidine is c1cncc(CN2CCN(Cc3ncc4sccc4n3)CC2)c1.
What is the InChIKey of 2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidine?
The InChIKey is ODHXBGJNVPRONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S/c1-2-14(10-18-4-1)12-21-5-7-22(8-6-21)13-17-19-11-16-15(20-17)3-9-23-16/h1-4,9-11H,5-8,12-13H2.
What are the key properties of 2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidine?
2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidine has a molecular weight of 325.44 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidine is sourced from PubChem (CID 172780100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).