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

C19H24N6O2S — CID 135530984

IUPACN-butan-2-yl-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NC(C)CC)n1-c1ccc(OC)cc1
InChIInChI=1S/C19H24N6O2S/c1-5-11(2)21-15(26)10-28-19-22-18-16(12(3)23-24-18)17(20)25(19)13-6-8-14(27-4)9-7-13/h6-9,11,20H,5,10H2,1-4H3,(H,21,26)(H,23,24)/b20-17+
InChIKeyLJLFBHXWMDMMGD-LVZFUZTISA-N
MW400.51 g/mol
LogP2.55
Rot. Bonds7

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

N-butan-2-yl-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135530984) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is N-butan-2-yl-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135530984
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC NameN-butan-2-yl-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NC(C)CC)n1-c1ccc(OC)cc1
InChIInChI=1S/C19H24N6O2S/c1-5-11(2)21-15(26)10-28-19-22-18-16(12(3)23-24-18)17(20)25(19)13-6-8-14(27-4)9-7-13/h6-9,11,20H,5,10H2,1-4H3,(H,21,26)(H,23,24)/b20-17+
InChIKeyLJLFBHXWMDMMGD-LVZFUZTISA-N
XLogP2.55
TPSA108.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-{[4-imino-5-(3-methoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-(3-methoxyphenyl)acetamide
CID 135542624
N-ethyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 135437038
N-Benzyl-2-{[5-(4-ethoxyphenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 135437043
2-{[5-(4-ethoxyphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-(4-ethylphenyl)acetamide
CID 135471686
N-(4-Ethylphenyl)-2-{[4-imino-5-(3-methoxyphenyl)-3-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 135476863
2-{[5-(4-ethoxyphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N,N-dipropylacetamide
CID 135485422
N-(2-ethylphenyl)-2-{[4-imino-5-(4-methoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
CID 135498228
N-cyclohexyl-2-{[4-imino-5-(3-methoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
CID 135498979
N-(sec-butyl)-2-{[5-(4-ethoxyphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
CID 135516269
2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135405880
2-{[5-(2-Chlorophenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}-N-(2-methoxyphenyl)acetamide
CID 135407486
2-[4-amino-5-(2-ethoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 135416599

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-butan-2-yl-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135530984) is N-butan-2-yl-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NC(C)CC)n1-c1ccc(OC)cc1.
What is the InChIKey of N-butan-2-yl-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is LJLFBHXWMDMMGD-LVZFUZTISA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-5-11(2)21-15(26)10-28-19-22-18-16(12(3)23-24-18)17(20)25(19)13-6-8-14(27-4)9-7-13/h6-9,11,20H,5,10H2,1-4H3,(H,21,26)(H,23,24)/b20-17+.
What are the key properties of N-butan-2-yl-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-butan-2-yl-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 400.51 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135530984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).