8-[1-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one

C21H22N6OS — CID 137252120

IUPAC8-[1-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(-c3cnn(CCN4CCC(c5cccs5)CC4)c3)nccc12
InChIInChI=1S/C21H22N6OS/c28-21-17-3-6-22-19(20(17)23-14-24-21)16-12-25-27(13-16)10-9-26-7-4-15(5-8-26)18-2-1-11-29-18/h1-3,6,11-15H,4-5,7-10H2,(H,23,24,28)
InChIKeyHXJCQVJEZANZCM-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.12
Rot. Bonds5

About 8-[1-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one

8-[1-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137252120) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 8-[1-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-[1-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137252120
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name8-[1-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(-c3cnn(CCN4CCC(c5cccs5)CC4)c3)nccc12
InChIInChI=1S/C21H22N6OS/c28-21-17-3-6-22-19(20(17)23-14-24-21)16-12-25-27(13-16)10-9-26-7-4-15(5-8-26)18-2-1-11-29-18/h1-3,6,11-15H,4-5,7-10H2,(H,23,24,28)
InChIKeyHXJCQVJEZANZCM-UHFFFAOYSA-N
XLogP3.12
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-[1-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137252120) is 8-[1-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-[1-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-[1-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]cnc2c(-c3cnn(CCN4CCC(c5cccs5)CC4)c3)nccc12.
What is the InChIKey of 8-[1-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is HXJCQVJEZANZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c28-21-17-3-6-22-19(20(17)23-14-24-21)16-12-25-27(13-16)10-9-26-7-4-15(5-8-26)18-2-1-11-29-18/h1-3,6,11-15H,4-5,7-10H2,(H,23,24,28).
What are the key properties of 8-[1-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
8-[1-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 406.52 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137252120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).