ethane;4-[[3-ethyl-5-[3-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfinamide

C24H36N6O2S — CID 142946941

IUPACethane;4-[[3-ethyl-5-[3-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfinamide
SMILESCC.CCc1cnn2c(Nc3ccc(S(=O)N(C)C)cc3)cc(N3CCCC(CO)C3)nc12
InChIInChI=1S/C22H30N6O2S.C2H6/c1-4-17-13-23-28-21(24-18-7-9-19(10-8-18)31(30)26(2)3)12-20(25-22(17)28)27-11-5-6-16(14-27)15-29;1-2/h7-10,12-13,16,24,29H,4-6,11,14-15H2,1-3H3;1-2H3
InChIKeyYRHUHRLASSXMKV-UHFFFAOYSA-N
MW472.66 g/mol
LogP3.85
Rot. Bonds7

About ethane;4-[[3-ethyl-5-[3-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfinamide

ethane;4-[[3-ethyl-5-[3-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfinamide (PubChem CID 142946941) has the molecular formula C24H36N6O2S and a molecular weight of 472.66 g/mol. Its IUPAC name is ethane;4-[[3-ethyl-5-[3-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfinamide.

Molecular Properties

Compound Nameethane;4-[[3-ethyl-5-[3-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfinamide
PubChem CID142946941
Molecular FormulaC24H36N6O2S
Molecular Weight472.66 g/mol
Exact Mass472.26
IUPAC Nameethane;4-[[3-ethyl-5-[3-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfinamide
SMILESCC.CCc1cnn2c(Nc3ccc(S(=O)N(C)C)cc3)cc(N3CCCC(CO)C3)nc12
InChIInChI=1S/C22H30N6O2S.C2H6/c1-4-17-13-23-28-21(24-18-7-9-19(10-8-18)31(30)26(2)3)12-20(25-22(17)28)27-11-5-6-16(14-27)15-29;1-2/h7-10,12-13,16,24,29H,4-6,11,14-15H2,1-3H3;1-2H3
InChIKeyYRHUHRLASSXMKV-UHFFFAOYSA-N
XLogP3.85
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide
CID 122596916
tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate
CID 122596912
[1-[2-ethyl-6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methanol
CID 80933961
[1-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]methanol
CID 71199039
[1-[6-ethyl-4-(hydroxymethyl)-2-pyridinyl]piperidin-3-yl]methanol
CID 113380422
ethanol;3-ethyl-5-piperidin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 145499610
ethanol;3-ethyl-N-[(6-methyl-3-pyridinyl)methyl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 171081168
[(3S)-1-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-3-yl]methanol
CID 95337185
1-cyclohexylpropan-1-amine;N-[4-(dimethylaminosulfanyl)phenyl]-3-ethyl-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 142946937
ethanol;3-ethyl-5-piperidin-1-yl-N-[[6-[2-(piperidin-4-ylmethoxy)ethoxy]-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 171070372
[1-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]piperidin-3-yl]methanol
CID 80792404
2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carboxylic acid
CID 113378557

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[3-ethyl-5-[3-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfinamide?
The IUPAC name of ethane;4-[[3-ethyl-5-[3-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfinamide (CID 142946941) is ethane;4-[[3-ethyl-5-[3-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfinamide.
What is the SMILES notation for ethane;4-[[3-ethyl-5-[3-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfinamide?
The canonical SMILES for ethane;4-[[3-ethyl-5-[3-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfinamide is CC.CCc1cnn2c(Nc3ccc(S(=O)N(C)C)cc3)cc(N3CCCC(CO)C3)nc12.
What is the InChIKey of ethane;4-[[3-ethyl-5-[3-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfinamide?
The InChIKey is YRHUHRLASSXMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S.C2H6/c1-4-17-13-23-28-21(24-18-7-9-19(10-8-18)31(30)26(2)3)12-20(25-22(17)28)27-11-5-6-16(14-27)15-29;1-2/h7-10,12-13,16,24,29H,4-6,11,14-15H2,1-3H3;1-2H3.
What are the key properties of ethane;4-[[3-ethyl-5-[3-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfinamide?
ethane;4-[[3-ethyl-5-[3-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfinamide has a molecular weight of 472.66 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[3-ethyl-5-[3-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfinamide is sourced from PubChem (CID 142946941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).