N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

C27H31N5O3S — CID 20597600

IUPACN-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCCCCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1OCCCC
InChIInChI=1S/C27H31N5O3S/c1-3-5-12-34-23-11-10-21(15-24(23)35-13-6-4-2)31-26(33)20-9-7-8-19(14-20)17-36-27-22-16-30-32-25(22)28-18-29-27/h7-11,14-16,18H,3-6,12-13,17H2,1-2H3,(H,31,33)(H,28,29,30,32)
InChIKeyFGGNIAUDLQHNQV-UHFFFAOYSA-N
MW505.64 g/mol
LogP6.26
Rot. Bonds13

About N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 20597600) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID20597600
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC NameN-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCCCCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1OCCCC
InChIInChI=1S/C27H31N5O3S/c1-3-5-12-34-23-11-10-21(15-24(23)35-13-6-4-2)31-26(33)20-9-7-8-19(14-20)17-36-27-22-16-30-32-25(22)28-18-29-27/h7-11,14-16,18H,3-6,12-13,17H2,1-2H3,(H,31,33)(H,28,29,30,32)
InChIKeyFGGNIAUDLQHNQV-UHFFFAOYSA-N
XLogP6.26
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 665044
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2042966
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(3,4-dimethoxy-phenyl)-acetamide
CID 3937211
N-(3-phenoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetamide
CID 2422335
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 665015
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 2048059
N-(2-(6-((2-((3,4-dimethoxyphenyl)amino)-2-oxoethyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl)benzamide
CID 16825720
6-cyclopropyl-N-(4-ethoxy-3-methoxyphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 9360932
N-methoxy-2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]benzamide
CID 153505874
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 9206610
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((1-(2,4-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio)acetamide
CID 18561891
3-({[(3,4-Dimethoxyphenyl)carbamoyl]methyl}sulfanyl)-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-A]pyridine-6-carboxamide
CID 27373384

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 20597600) is N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is CCCCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1OCCCC.
What is the InChIKey of N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is FGGNIAUDLQHNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-3-5-12-34-23-11-10-21(15-24(23)35-13-6-4-2)31-26(33)20-9-7-8-19(14-20)17-36-27-22-16-30-32-25(22)28-18-29-27/h7-11,14-16,18H,3-6,12-13,17H2,1-2H3,(H,31,33)(H,28,29,30,32).
What are the key properties of N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 505.64 g/mol, XLogP of 6.26, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 20597600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).