1-phenyl-6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H17F3N6OS — CID 137268769

IUPAC1-phenyl-6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCCC(c3nc(C(F)(F)F)cs3)C2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C20H17F3N6OS/c21-20(22,23)15-11-31-18(25-15)12-5-4-8-28(10-12)19-26-16-14(17(30)27-19)9-24-29(16)13-6-2-1-3-7-13/h1-3,6-7,9,11-12H,4-5,8,10H2,(H,26,27,30)
InChIKeyDNNWBRUXHQBMCM-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.97
Rot. Bonds3

About 1-phenyl-6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-phenyl-6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137268769) has the molecular formula C20H17F3N6OS and a molecular weight of 446.46 g/mol. Its IUPAC name is 1-phenyl-6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-phenyl-6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137268769
Molecular FormulaC20H17F3N6OS
Molecular Weight446.46 g/mol
Exact Mass446.11
IUPAC Name1-phenyl-6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCCC(c3nc(C(F)(F)F)cs3)C2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C20H17F3N6OS/c21-20(22,23)15-11-31-18(25-15)12-5-4-8-28(10-12)19-26-16-14(17(30)27-19)9-24-29(16)13-6-2-1-3-7-13/h1-3,6-7,9,11-12H,4-5,8,10H2,(H,26,27,30)
InChIKeyDNNWBRUXHQBMCM-UHFFFAOYSA-N
XLogP3.97
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136757977
6-[(3S)-3-hydroxypiperidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136757975
6-[3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137267483
6-[3-(morpholin-4-ylmethyl)piperidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275458
1-phenyl-6-piperazin-1-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136991240
6-[2-(oxolan-2-yl)morpholin-4-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 166216929
6-[3-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137268735
4-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)morpholine-2-carbonitrile
CID 137275165
6-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 166217841
6-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137248397
6-(2-oxopiperidin-1-yl)-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136991244
4,5-dimethyl-2-[6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137265094

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-phenyl-6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137268769) is 1-phenyl-6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-phenyl-6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-phenyl-6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(N2CCCC(c3nc(C(F)(F)F)cs3)C2)nc2c1cnn2-c1ccccc1.
What is the InChIKey of 1-phenyl-6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DNNWBRUXHQBMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6OS/c21-20(22,23)15-11-31-18(25-15)12-5-4-8-28(10-12)19-26-16-14(17(30)27-19)9-24-29(16)13-6-2-1-3-7-13/h1-3,6-7,9,11-12H,4-5,8,10H2,(H,26,27,30).
What are the key properties of 1-phenyl-6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-phenyl-6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 446.46 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137268769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).