N,N-diethyl-2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]butanamide

C22H30N6OS — CID 135437042

IUPACN,N-diethyl-2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]butanamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SC(CC)C(=O)N(CC)CC)n1-c1ccc(CC)cc1
InChIInChI=1S/C22H30N6OS/c1-6-15-10-12-16(13-11-15)28-19(23)18-14(5)25-26-20(18)24-22(28)30-17(7-2)21(29)27(8-3)9-4/h10-13,17,23H,6-9H2,1-5H3,(H,25,26)/b23-19+
InChIKeyGEJKLMLYXKFOHT-FCDQGJHFSA-N
MW426.59 g/mol
LogP3.84
Rot. Bonds8

About N,N-diethyl-2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]butanamide

N,N-diethyl-2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]butanamide (PubChem CID 135437042) has the molecular formula C22H30N6OS and a molecular weight of 426.59 g/mol. Its IUPAC name is N,N-diethyl-2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]butanamide
PubChem CID135437042
Molecular FormulaC22H30N6OS
Molecular Weight426.59 g/mol
Exact Mass426.22
IUPAC NameN,N-diethyl-2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]butanamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SC(CC)C(=O)N(CC)CC)n1-c1ccc(CC)cc1
InChIInChI=1S/C22H30N6OS/c1-6-15-10-12-16(13-11-15)28-19(23)18-14(5)25-26-20(18)24-22(28)30-17(7-2)21(29)27(8-3)9-4/h10-13,17,23H,6-9H2,1-5H3,(H,25,26)/b23-19+
InChIKeyGEJKLMLYXKFOHT-FCDQGJHFSA-N
XLogP3.84
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-bromo-2-({[5-(4-ethylphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 3296097
5-(4-Ethylphenyl)-6-{[(2-fluorophenyl)methyl]sulfanyl}-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 3530664
5-(4-Ethylphenyl)-6-((2-methylbenzyl)thio)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 3542365
1-[3-(4-Ethylanilino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 134149739
2-{[5-(2-Chlorophenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}-N-[(4-methylphenyl)methyl]acetamide
CID 135407487
2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylbutanamide
CID 135407490
N-Butyl-2-{[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 135413022
N-(Butan-2-YL)-2-{[5-(4-ethylphenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 135437040
N-(4-ethylphenyl)-2-[[4-imino-3-methyl-5-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135437044
N-butyl-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135437049
N-butyl-N-ethyl-2-{[4-imino-3-methyl-5-(3-methylphenyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
CID 135437050
2-{[4-Imino-3-methyl-5-(3-methylphenyl)-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}-N-[(4-methylphenyl)methyl]acetamide
CID 135437052

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]butanamide?
The IUPAC name of N,N-diethyl-2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]butanamide (CID 135437042) is N,N-diethyl-2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]butanamide.
What is the SMILES notation for N,N-diethyl-2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]butanamide?
The canonical SMILES for N,N-diethyl-2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]butanamide is [H]/N=c1\c2c(C)[nH]nc2nc(SC(CC)C(=O)N(CC)CC)n1-c1ccc(CC)cc1.
What is the InChIKey of N,N-diethyl-2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]butanamide?
The InChIKey is GEJKLMLYXKFOHT-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H30N6OS/c1-6-15-10-12-16(13-11-15)28-19(23)18-14(5)25-26-20(18)24-22(28)30-17(7-2)21(29)27(8-3)9-4/h10-13,17,23H,6-9H2,1-5H3,(H,25,26)/b23-19+.
What are the key properties of N,N-diethyl-2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]butanamide?
N,N-diethyl-2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]butanamide has a molecular weight of 426.59 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]butanamide is sourced from PubChem (CID 135437042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).