2-[1-[(3S)-1-ethylsulfonylpiperidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one

C17H20N6O4S — CID 136959882

IUPAC2-[1-[(3S)-1-ethylsulfonylpiperidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCC[C@H](n2cc(Oc3nc4cnccc4c(=O)[nH]3)cn2)C1
InChIInChI=1S/C17H20N6O4S/c1-2-28(25,26)22-7-3-4-12(10-22)23-11-13(8-19-23)27-17-20-15-9-18-6-5-14(15)16(24)21-17/h5-6,8-9,11-12H,2-4,7,10H2,1H3,(H,20,21,24)/t12-/m0/s1
InChIKeyZPUNFCAWPPVJCW-LBPRGKRZSA-N
MW404.45 g/mol
LogP1.29
Rot. Bonds5

About 2-[1-[(3S)-1-ethylsulfonylpiperidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one

2-[1-[(3S)-1-ethylsulfonylpiperidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136959882) has the molecular formula C17H20N6O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[1-[(3S)-1-ethylsulfonylpiperidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[(3S)-1-ethylsulfonylpiperidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136959882
Molecular FormulaC17H20N6O4S
Molecular Weight404.45 g/mol
Exact Mass404.13
IUPAC Name2-[1-[(3S)-1-ethylsulfonylpiperidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCC[C@H](n2cc(Oc3nc4cnccc4c(=O)[nH]3)cn2)C1
InChIInChI=1S/C17H20N6O4S/c1-2-28(25,26)22-7-3-4-12(10-22)23-11-13(8-19-23)27-17-20-15-9-18-6-5-14(15)16(24)21-17/h5-6,8-9,11-12H,2-4,7,10H2,1H3,(H,20,21,24)/t12-/m0/s1
InChIKeyZPUNFCAWPPVJCW-LBPRGKRZSA-N
XLogP1.29
TPSA123.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(3S)-1-ethylsulfonylpiperidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

(3R)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]pyrrolidine-1-carboxylic acid
CID 136644269
3-oxo-3-[3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]piperidin-1-yl]propanenitrile
CID 137117920
2-[1-[(3S)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136959976
2-[1-(1-phenylpropyl)pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136929843
2-[1-[(3R)-piperidin-3-yl]pyrazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136639019
2-[1-(cyclopropylmethyl)indazol-5-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953353
2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953255
(3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid
CID 136644282
2-[4-[cyclopentyl(methyl)amino]-3-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137072362
2-(1-methylindol-5-yl)oxy-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002268
2-[4-(N-methyl-4-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 166924385
2-[4-(5-ethyl-2,3-dihydroindol-1-yl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 145046684

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3S)-1-ethylsulfonylpiperidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[(3S)-1-ethylsulfonylpiperidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136959882) is 2-[1-[(3S)-1-ethylsulfonylpiperidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[(3S)-1-ethylsulfonylpiperidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[(3S)-1-ethylsulfonylpiperidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one is CCS(=O)(=O)N1CCC[C@H](n2cc(Oc3nc4cnccc4c(=O)[nH]3)cn2)C1.
What is the InChIKey of 2-[1-[(3S)-1-ethylsulfonylpiperidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ZPUNFCAWPPVJCW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N6O4S/c1-2-28(25,26)22-7-3-4-12(10-22)23-11-13(8-19-23)27-17-20-15-9-18-6-5-14(15)16(24)21-17/h5-6,8-9,11-12H,2-4,7,10H2,1H3,(H,20,21,24)/t12-/m0/s1.
What are the key properties of 2-[1-[(3S)-1-ethylsulfonylpiperidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[1-[(3S)-1-ethylsulfonylpiperidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 404.45 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3S)-1-ethylsulfonylpiperidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136959882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).