N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-dichlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(2-methylquinolin-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

C69H62Cl2N16O5S3 — CID 160857743

IUPACN-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-dichlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(2-methylquinolin-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCCCCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1OCCCC.Cc1ccc2cc(NC(=O)c3cccc(CSc4ncnc5[nH]ncc45)c3)ccc2n1.O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C27H31N5O3S.C23H18N6OS.C19H13Cl2N5OS/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;1-14-5-6-16-10-18(7-8-20(16)27-14)28-22(30)17-4-2-3-15(9-17)12-31-23-19-11-26-29-21(19)24-13-25-23;20-15-5-4-13(7-16(15)21)25-18(27)12-3-1-2-11(6-12)9-28-19-14-8-24-26-17(14)22-10-23-19/h7-11,14-16,18H,3-6,12-13,17H2,1-2H3,(H,31,33)(H,28,29,30,32);2-11,13H,12H2,1H3,(H,28,30)(H,24,25,26,29);1-8,10H,9H2,(H,25,27)(H,22,23,24,26)
InChIKeySKBUEWCVYVRCNS-UHFFFAOYSA-N
MW1362.47 g/mol
LogP16.21
Rot. Bonds23

About N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-dichlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(2-methylquinolin-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-dichlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(2-methylquinolin-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 160857743) has the molecular formula C69H62Cl2N16O5S3 and a molecular weight of 1362.47 g/mol. Its IUPAC name is N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-dichlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(2-methylquinolin-6-yl)-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;N-(3,4-dichlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(2-methylquinolin-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID160857743
Molecular FormulaC69H62Cl2N16O5S3
Molecular Weight1362.47 g/mol
Exact Mass1360.36
IUPAC NameN-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-dichlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(2-methylquinolin-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCCCCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1OCCCC.Cc1ccc2cc(NC(=O)c3cccc(CSc4ncnc5[nH]ncc45)c3)ccc2n1.O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C27H31N5O3S.C23H18N6OS.C19H13Cl2N5OS/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;1-14-5-6-16-10-18(7-8-20(16)27-14)28-22(30)17-4-2-3-15(9-17)12-31-23-19-11-26-29-21(19)24-13-25-23;20-15-5-4-13(7-16(15)21)25-18(27)12-3-1-2-11(6-12)9-28-19-14-8-24-26-17(14)22-10-23-19/h7-11,14-16,18H,3-6,12-13,17H2,1-2H3,(H,31,33)(H,28,29,30,32);2-11,13H,12H2,1H3,(H,28,30)(H,24,25,26,29);1-8,10H,9H2,(H,25,27)(H,22,23,24,26)
InChIKeySKBUEWCVYVRCNS-UHFFFAOYSA-N
XLogP16.21
TPSA282.03 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001362.47
LogP ≤ 516.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-dichlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(2-methylquinolin-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide with MolForge

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Related Compounds

N-(3,5-dichlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-3-ylbenzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 158003028
N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-chlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 157128161
N-(4-chlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-dimethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 157948161
N-[(4-chlorophenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide
CID 158863886
N-(3-benzylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(9-ethylcarbazol-3-yl)-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(3-phenoxyphenyl)-3-(pyrazin-2-ylsulfanylmethyl)benzamide
CID 159297320
1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-methyl-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide
CID 177666958

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-dichlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(2-methylquinolin-6-yl)-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;N-(3,4-dichlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(2-methylquinolin-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 160857743) is N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-dichlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(2-methylquinolin-6-yl)-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;N-(3,4-dichlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(2-methylquinolin-6-yl)-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;N-(3,4-dichlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(2-methylquinolin-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is CCCCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1OCCCC.Cc1ccc2cc(NC(=O)c3cccc(CSc4ncnc5[nH]ncc45)c3)ccc2n1.O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-dichlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(2-methylquinolin-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is SKBUEWCVYVRCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S.C23H18N6OS.C19H13Cl2N5OS/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;1-14-5-6-16-10-18(7-8-20(16)27-14)28-22(30)17-4-2-3-15(9-17)12-31-23-19-11-26-29-21(19)24-13-25-23;20-15-5-4-13(7-16(15)21)25-18(27)12-3-1-2-11(6-12)9-28-19-14-8-24-26-17(14)22-10-23-19/h7-11,14-16,18H,3-6,12-13,17H2,1-2H3,(H,31,33)(H,28,29,30,32);2-11,13H,12H2,1H3,(H,28,30)(H,24,25,26,29);1-8,10H,9H2,(H,25,27)(H,22,23,24,26).
What are the key properties of N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-dichlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(2-methylquinolin-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-dichlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(2-methylquinolin-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 1362.47 g/mol, XLogP of 16.21, 23 rotatable bonds, 6 hydrogen bond donors, and 18 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;N-(3,4-dichlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(2-methylquinolin-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 160857743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).