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

C21H26N6O2S — CID 135498979

IUPACN-cyclohexyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NC2CCCCC2)n1-c1cccc(OC)c1
InChIInChI=1S/C21H26N6O2S/c1-13-18-19(22)27(15-9-6-10-16(11-15)29-2)21(24-20(18)26-25-13)30-12-17(28)23-14-7-4-3-5-8-14/h6,9-11,14,22H,3-5,7-8,12H2,1-2H3,(H,23,28)(H,25,26)/b22-19+
InChIKeyCCDYRFLDVYKHSO-ZBJSNUHESA-N
MW426.55 g/mol
LogP3.09
Rot. Bonds6

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

N-cyclohexyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135498979) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is N-cyclohexyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135498979
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC NameN-cyclohexyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NC2CCCCC2)n1-c1cccc(OC)c1
InChIInChI=1S/C21H26N6O2S/c1-13-18-19(22)27(15-9-6-10-16(11-15)29-2)21(24-20(18)26-25-13)30-12-17(28)23-14-7-4-3-5-8-14/h6,9-11,14,22H,3-5,7-8,12H2,1-2H3,(H,23,28)(H,25,26)/b22-19+
InChIKeyCCDYRFLDVYKHSO-ZBJSNUHESA-N
XLogP3.09
TPSA108.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135498979) is N-cyclohexyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NC2CCCCC2)n1-c1cccc(OC)c1.
What is the InChIKey of N-cyclohexyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is CCDYRFLDVYKHSO-ZBJSNUHESA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-13-18-19(22)27(15-9-6-10-16(11-15)29-2)21(24-20(18)26-25-13)30-12-17(28)23-14-7-4-3-5-8-14/h6,9-11,14,22H,3-5,7-8,12H2,1-2H3,(H,23,28)(H,25,26)/b22-19+.
What are the key properties of N-cyclohexyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 426.55 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135498979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).