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

C21H22N6OS — CID 137175210

IUPAC8-[4-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccs5)CC4)cn3)nccc12
InChIInChI=1S/C21H22N6OS/c28-21-17-3-7-22-20(19(17)23-14-24-21)27-13-15(12-25-27)4-8-26-9-5-16(6-10-26)18-2-1-11-29-18/h1-3,7,11-14,16H,4-6,8-10H2,(H,23,24,28)
InChIKeyXIVQRYFYMNIDET-UHFFFAOYSA-N
MW406.52 g/mol
LogP2.99
Rot. Bonds5

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

8-[4-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137175210) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 8-[4-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-[4-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137175210
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name8-[4-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccs5)CC4)cn3)nccc12
InChIInChI=1S/C21H22N6OS/c28-21-17-3-7-22-20(19(17)23-14-24-21)27-13-15(12-25-27)4-8-26-9-5-16(6-10-26)18-2-1-11-29-18/h1-3,7,11-14,16H,4-6,8-10H2,(H,23,24,28)
InChIKeyXIVQRYFYMNIDET-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-[4-[2-[4-[3-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 138753211
US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 105
CID 134540034
US10100058, Example 228
CID 134540119
8-[4-[2-[(4-Fluorophenyl)methyl-Methyl-Amino]ethyl]pyrazol-1-Yl]-3~{h}-Pyrido[3,4-D]pyrimidin-4-One
CID 135567108
8-[4-(2-piperidin-1-ylethyl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137174995
8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
CID 137175122
8-[4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137175180
8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
CID 138393333
8-[4-[2-[4-[4-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
CID 138393334
8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 138393339

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-[4-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137175210) is 8-[4-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-[4-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-[4-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccs5)CC4)cn3)nccc12.
What is the InChIKey of 8-[4-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is XIVQRYFYMNIDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c28-21-17-3-7-22-20(19(17)23-14-24-21)27-13-15(12-25-27)4-8-26-9-5-16(6-10-26)18-2-1-11-29-18/h1-3,7,11-14,16H,4-6,8-10H2,(H,23,24,28).
What are the key properties of 8-[4-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
8-[4-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 406.52 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137175210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).