5-tert-butyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyrazole-3-carboxamide

C57H60N18O4S3 — CID 158969361

IUPAC5-tert-butyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyrazole-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)o1.CN(C)CCCC(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1.Cc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)nn1C
InChIInChI=1S/C21H21N5O2S.C18H17N7OS.C18H22N6OS/c1-21(2,3)17-8-7-16(28-17)19(27)25-14-6-4-5-13(9-14)11-29-20-15-10-24-26-18(15)22-12-23-20;1-11-6-15(24-25(11)2)17(26)22-13-5-3-4-12(7-13)9-27-18-14-8-21-23-16(14)19-10-20-18;1-24(2)8-4-7-16(25)22-14-6-3-5-13(9-14)11-26-18-15-10-21-23-17(15)19-12-20-18/h4-10,12H,11H2,1-3H3,(H,25,27)(H,22,23,24,26);3-8,10H,9H2,1-2H3,(H,22,26)(H,19,20,21,23);3,5-6,9-10,12H,4,7-8,11H2,1-2H3,(H,22,25)(H,19,20,21,23)
InChIKeyJNPJXGKNEQSDGD-UHFFFAOYSA-N
MW1157.43 g/mol
LogP10.65
Rot. Bonds18

About 5-tert-butyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyrazole-3-carboxamide

5-tert-butyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 158969361) has the molecular formula C57H60N18O4S3 and a molecular weight of 1157.43 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyrazole-3-carboxamide
PubChem CID158969361
Molecular FormulaC57H60N18O4S3
Molecular Weight1157.43 g/mol
Exact Mass1156.42
IUPAC Name5-tert-butyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyrazole-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)o1.CN(C)CCCC(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1.Cc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)nn1C
InChIInChI=1S/C21H21N5O2S.C18H17N7OS.C18H22N6OS/c1-21(2,3)17-8-7-16(28-17)19(27)25-14-6-4-5-13(9-14)11-29-20-15-10-24-26-18(15)22-12-23-20;1-11-6-15(24-25(11)2)17(26)22-13-5-3-4-12(7-13)9-27-18-14-8-21-23-16(14)19-10-20-18;1-24(2)8-4-7-16(25)22-14-6-3-5-13(9-14)11-26-18-15-10-21-23-17(15)19-12-20-18/h4-10,12H,11H2,1-3H3,(H,25,27)(H,22,23,24,26);3-8,10H,9H2,1-2H3,(H,22,26)(H,19,20,21,23);3,5-6,9-10,12H,4,7-8,11H2,1-2H3,(H,22,25)(H,19,20,21,23)
InChIKeyJNPJXGKNEQSDGD-UHFFFAOYSA-N
XLogP10.65
TPSA284.88 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001157.43
LogP ≤ 510.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 5-tert-butyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyrazole-3-carboxamide (CID 158969361) is 5-tert-butyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyrazole-3-carboxamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)o1.CN(C)CCCC(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1.Cc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)nn1C.
What is the InChIKey of 5-tert-butyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is JNPJXGKNEQSDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S.C18H17N7OS.C18H22N6OS/c1-21(2,3)17-8-7-16(28-17)19(27)25-14-6-4-5-13(9-14)11-29-20-15-10-24-26-18(15)22-12-23-20;1-11-6-15(24-25(11)2)17(26)22-13-5-3-4-12(7-13)9-27-18-14-8-21-23-16(14)19-10-20-18;1-24(2)8-4-7-16(25)22-14-6-3-5-13(9-14)11-26-18-15-10-21-23-17(15)19-12-20-18/h4-10,12H,11H2,1-3H3,(H,25,27)(H,22,23,24,26);3-8,10H,9H2,1-2H3,(H,22,26)(H,19,20,21,23);3,5-6,9-10,12H,4,7-8,11H2,1-2H3,(H,22,25)(H,19,20,21,23).
What are the key properties of 5-tert-butyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyrazole-3-carboxamide?
5-tert-butyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 1157.43 g/mol, XLogP of 10.65, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]furan-2-carboxamide;4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide;1,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 158969361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).