4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide

C18H22N6OS — CID 20597468

IUPAC4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide
SMILESCN(C)CCCC(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C18H22N6OS/c1-24(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/h3,5-6,9-10,12H,4,7-8,11H2,1-2H3,(H,22,25)(H,19,20,21,23)
InChIKeyPHGYBHLXNSSLPO-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.93
Rot. Bonds8

About 4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide

4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide (PubChem CID 20597468) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide
PubChem CID20597468
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide
SMILESCN(C)CCCC(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C18H22N6OS/c1-24(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/h3,5-6,9-10,12H,4,7-8,11H2,1-2H3,(H,22,25)(H,19,20,21,23)
InChIKeyPHGYBHLXNSSLPO-UHFFFAOYSA-N
XLogP2.93
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-piperidin-1-yl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]propanamide
CID 20597334
1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea
CID 20597204
(2R)-2-hydroxy-3-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide
CID 59101461
2,3-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 20597246
2,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 20597257
5-methyl-3-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrazole-2-carboxamide
CID 91535383
N-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 10201187
N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597649
(1S,4S)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59101466
1-(3,5-dimethoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(3,4-dimethylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 160759594
3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 20597669
3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide
CID 10223398

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide?
The IUPAC name of 4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide (CID 20597468) is 4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide.
What is the SMILES notation for 4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide?
The canonical SMILES for 4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide is CN(C)CCCC(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of 4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide?
The InChIKey is PHGYBHLXNSSLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-24(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/h3,5-6,9-10,12H,4,7-8,11H2,1-2H3,(H,22,25)(H,19,20,21,23).
What are the key properties of 4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide?
4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide has a molecular weight of 370.48 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide is sourced from PubChem (CID 20597468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).