N-(4-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

C22H21N5O2S — CID 20597702

IUPACN-(4-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCC(C)Oc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1
InChIInChI=1S/C22H21N5O2S/c1-14(2)29-18-8-6-17(7-9-18)26-21(28)16-5-3-4-15(10-16)12-30-22-19-11-25-27-20(19)23-13-24-22/h3-11,13-14H,12H2,1-2H3,(H,26,28)(H,23,24,25,27)
InChIKeyBDCXZUUCDYOIHY-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.68
Rot. Bonds7

About N-(4-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

N-(4-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 20597702) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-(4-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID20597702
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-(4-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCC(C)Oc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1
InChIInChI=1S/C22H21N5O2S/c1-14(2)29-18-8-6-17(7-9-18)26-21(28)16-5-3-4-15(10-16)12-30-22-19-11-25-27-20(19)23-13-24-22/h3-11,13-14H,12H2,1-2H3,(H,26,28)(H,23,24,25,27)
InChIKeyBDCXZUUCDYOIHY-UHFFFAOYSA-N
XLogP4.68
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2042966
N-(4-methoxyphenyl)-2-{[1-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl}acetamide
CID 993512
Acetic acid N'-{2-[1-(4-methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-acetyl}-hydrazide
CID 1445543
N-(3-phenoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetamide
CID 2422335
N-(4-methoxyphenyl)-2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetamide
CID 3695338
N-(4-methoxyphenyl)-2-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)acetamide
CID 2475269
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 2048059
N-(2-(6-((2-((4-methoxyphenyl)amino)-2-oxoethyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl)benzamide
CID 18562829
4-bromo-N-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]benzamide
CID 71575436
N-[4-[[3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]phenyl]methoxy]phenyl]thiophene-2-carboxamide
CID 145952756
N-(4-methoxyphenyl)-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
CID 171355132
[[[6-[3-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
CID 172466621

Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(4-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 20597702) is N-(4-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(4-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(4-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is CC(C)Oc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1.
What is the InChIKey of N-(4-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is BDCXZUUCDYOIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-14(2)29-18-8-6-17(7-9-18)26-21(28)16-5-3-4-15(10-16)12-30-22-19-11-25-27-20(19)23-13-24-22/h3-11,13-14H,12H2,1-2H3,(H,26,28)(H,23,24,25,27).
What are the key properties of N-(4-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
N-(4-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 419.51 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 20597702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).