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

C20H26N6O2S — CID 135516269

IUPACN-butan-2-yl-2-[[5-(4-ethoxyphenyl)-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-c1ccc(OCC)cc1
InChIInChI=1S/C20H26N6O2S/c1-5-12(3)22-16(27)11-29-20-23-19-17(13(4)24-25-19)18(21)26(20)14-7-9-15(10-8-14)28-6-2/h7-10,12,21H,5-6,11H2,1-4H3,(H,22,27)(H,24,25)/b21-18+
InChIKeyZVAAHTQCVMRTQP-DYTRJAOYSA-N
MW414.54 g/mol
LogP2.94
Rot. Bonds8

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

N-butan-2-yl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135516269) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is N-butan-2-yl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135516269
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC NameN-butan-2-yl-2-[[5-(4-ethoxyphenyl)-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-c1ccc(OCC)cc1
InChIInChI=1S/C20H26N6O2S/c1-5-12(3)22-16(27)11-29-20-23-19-17(13(4)24-25-19)18(21)26(20)14-7-9-15(10-8-14)28-6-2/h7-10,12,21H,5-6,11H2,1-4H3,(H,22,27)(H,24,25)/b21-18+
InChIKeyZVAAHTQCVMRTQP-DYTRJAOYSA-N
XLogP2.94
TPSA108.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-butan-2-yl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135516269) is N-butan-2-yl-2-[[5-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[[5-(4-ethoxyphenyl)-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-c1ccc(OCC)cc1.
What is the InChIKey of N-butan-2-yl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is ZVAAHTQCVMRTQP-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-5-12(3)22-16(27)11-29-20-23-19-17(13(4)24-25-19)18(21)26(20)14-7-9-15(10-8-14)28-6-2/h7-10,12,21H,5-6,11H2,1-4H3,(H,22,27)(H,24,25)/b21-18+.
What are the key properties of N-butan-2-yl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-butan-2-yl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 414.54 g/mol, XLogP of 2.94, 8 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-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135516269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).