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

C18H21ClN6OS — CID 135475108

IUPACN-butan-2-yl-2-[[5-(2-chlorophenyl)-4-imino-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-c1ccccc1Cl
InChIInChI=1S/C18H21ClN6OS/c1-4-10(2)21-14(26)9-27-18-22-17-15(11(3)23-24-17)16(20)25(18)13-8-6-5-7-12(13)19/h5-8,10,20H,4,9H2,1-3H3,(H,21,26)(H,23,24)/b20-16+
InChIKeySTJMTRLICBDADG-CAPFRKAQSA-N
MW404.93 g/mol
LogP3.20
Rot. Bonds6

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

N-butan-2-yl-2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135475108) has the molecular formula C18H21ClN6OS and a molecular weight of 404.93 g/mol. Its IUPAC name is N-butan-2-yl-2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135475108
Molecular FormulaC18H21ClN6OS
Molecular Weight404.93 g/mol
Exact Mass404.12
IUPAC NameN-butan-2-yl-2-[[5-(2-chlorophenyl)-4-imino-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-c1ccccc1Cl
InChIInChI=1S/C18H21ClN6OS/c1-4-10(2)21-14(26)9-27-18-22-17-15(11(3)23-24-17)16(20)25(18)13-8-6-5-7-12(13)19/h5-8,10,20H,4,9H2,1-3H3,(H,21,26)(H,23,24)/b20-16+
InChIKeySTJMTRLICBDADG-CAPFRKAQSA-N
XLogP3.20
TPSA99.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.93
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-2-[[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135437062
N-butyl-2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135524410
N-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696305
N-(3-chloro-4-methylphenyl)-2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135468419
2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 135498226
(2S)-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
CID 136754572
2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
CID 135497551
N-(4-bromophenyl)-2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135468428
N-butyl-2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-ethylacetamide
CID 135437053
N-(2-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135454537
N-butan-2-yl-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23802398
N-(2-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135625644

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-butan-2-yl-2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135475108) is N-butan-2-yl-2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[[5-(2-chlorophenyl)-4-imino-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-c1ccccc1Cl.
What is the InChIKey of N-butan-2-yl-2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is STJMTRLICBDADG-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H21ClN6OS/c1-4-10(2)21-14(26)9-27-18-22-17-15(11(3)23-24-17)16(20)25(18)13-8-6-5-7-12(13)19/h5-8,10,20H,4,9H2,1-3H3,(H,21,26)(H,23,24)/b20-16+.
What are the key properties of N-butan-2-yl-2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-butan-2-yl-2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 404.93 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135475108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).