5-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile

C22H19N9O2S2 — CID 77105010

IUPAC5-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C#N)nc4)nc4ccsc34)cn2)C1
InChIInChI=1S/C22H19N9O2S2/c1-2-35(32,33)30-13-22(14-30,6-7-23)31-12-15(10-26-31)19-20-18(5-8-34-20)28-21(29-19)27-17-4-3-16(9-24)25-11-17/h3-5,8,10-12H,2,6,13-14H2,1H3,(H,27,28,29)
InChIKeyBXSSQOVBVCOEHK-UHFFFAOYSA-N
MW505.59 g/mol
LogP2.84
Rot. Bonds7

About 5-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile

5-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 77105010) has the molecular formula C22H19N9O2S2 and a molecular weight of 505.59 g/mol. Its IUPAC name is 5-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID77105010
Molecular FormulaC22H19N9O2S2
Molecular Weight505.59 g/mol
Exact Mass505.11
IUPAC Name5-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C#N)nc4)nc4ccsc34)cn2)C1
InChIInChI=1S/C22H19N9O2S2/c1-2-35(32,33)30-13-22(14-30,6-7-23)31-12-15(10-26-31)19-20-18(5-8-34-20)28-21(29-19)27-17-4-3-16(9-24)25-11-17/h3-5,8,10-12H,2,6,13-14H2,1H3,(H,27,28,29)
InChIKeyBXSSQOVBVCOEHK-UHFFFAOYSA-N
XLogP2.84
TPSA153.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

3-(phenylsulfonyl)-N-(pyridin-3-ylmethyl)thieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidin-5-amine
CID 49799683
2-[1-Ethylsulfonyl-3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 164613153
2-[1-Ethylsulfonyl-3-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 164621906
N-[3-[2-[(6-methyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 67120151
(5S)-5-[3-chloro-7-(2-pyrazol-1-ylpyrimidin-5-yl)thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424769
N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]methanesulfonamide
CID 89596277
US10294229, Example 332
CID 124160358
US11168090, Example 23
CID 135241737
US11472791, Example 149
CID 166178083
2-[3-[4-(4-Thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile
CID 164615080
2-N-(6-amino-3-pyridinyl)-7-(cyclohexen-1-yl)-4-N-(4-pyrrolidin-1-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 172462574
2-N-(5-amino-2-pyridinyl)-7-(cyclohexen-1-yl)-4-N-(4-pyrrolidin-1-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 172470002

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile (CID 77105010) is 5-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C#N)nc4)nc4ccsc34)cn2)C1.
What is the InChIKey of 5-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is BXSSQOVBVCOEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N9O2S2/c1-2-35(32,33)30-13-22(14-30,6-7-23)31-12-15(10-26-31)19-20-18(5-8-34-20)28-21(29-19)27-17-4-3-16(9-24)25-11-17/h3-5,8,10-12H,2,6,13-14H2,1H3,(H,27,28,29).
What are the key properties of 5-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
5-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 505.59 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 77105010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).