N-butyl-N-ethyl-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide

C21H28N6OS — CID 135437050

IUPACN-butyl-N-ethyl-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)N(CC)CCCC)n1-c1cccc(C)c1
InChIInChI=1S/C21H28N6OS/c1-5-7-11-26(6-2)17(28)13-29-21-23-20-18(15(4)24-25-20)19(22)27(21)16-10-8-9-14(3)12-16/h8-10,12,22H,5-7,11,13H2,1-4H3,(H,24,25)/b22-19+
InChIKeyXMHTZESOYXOVNV-ZBJSNUHESA-N
MW412.56 g/mol
LogP3.59
Rot. Bonds8

About N-butyl-N-ethyl-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide

N-butyl-N-ethyl-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135437050) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is N-butyl-N-ethyl-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-N-ethyl-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135437050
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC NameN-butyl-N-ethyl-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)N(CC)CCCC)n1-c1cccc(C)c1
InChIInChI=1S/C21H28N6OS/c1-5-7-11-26(6-2)17(28)13-29-21-23-20-18(15(4)24-25-20)19(22)27(21)16-10-8-9-14(3)12-16/h8-10,12,22H,5-7,11,13H2,1-4H3,(H,24,25)/b22-19+
InChIKeyXMHTZESOYXOVNV-ZBJSNUHESA-N
XLogP3.59
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-(m-tolylamino)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone
CID 121365342
2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 3240840
1-[3-(3-Ethylanilino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 134149949
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,N-Diethyl-2-{[5-(4-ethylphenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}butanamide
CID 135437042
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
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
N-Butyl-2-{[5-(3-chlorophenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}-N-ethylacetamide
CID 135437053

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-butyl-N-ethyl-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135437050) is N-butyl-N-ethyl-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butyl-N-ethyl-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-butyl-N-ethyl-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)N(CC)CCCC)n1-c1cccc(C)c1.
What is the InChIKey of N-butyl-N-ethyl-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is XMHTZESOYXOVNV-ZBJSNUHESA-N. The full InChI is InChI=1S/C21H28N6OS/c1-5-7-11-26(6-2)17(28)13-29-21-23-20-18(15(4)24-25-20)19(22)27(21)16-10-8-9-14(3)12-16/h8-10,12,22H,5-7,11,13H2,1-4H3,(H,24,25)/b22-19+.
What are the key properties of N-butyl-N-ethyl-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-butyl-N-ethyl-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 412.56 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135437050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).