2-[3-[4-[2-[[1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile

C26H30N10O2S2 — CID 77106791

IUPAC2-[3-[4-[2-[[1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C5CN(CC6CC6)C5)c4)nc4ccsc34)cn2)C1
InChIInChI=1S/C26H30N10O2S2/c1-2-40(37,38)34-16-26(17-34,6-7-27)36-12-19(9-29-36)23-24-22(5-8-39-24)31-25(32-23)30-20-10-28-35(13-20)21-14-33(15-21)11-18-3-4-18/h5,8-10,12-13,18,21H,2-4,6,11,14-17H2,1H3,(H,30,31,32)
InChIKeyGKLCKQYPGDKCFG-UHFFFAOYSA-N
MW578.73 g/mol
LogP3.04
Rot. Bonds10

About 2-[3-[4-[2-[[1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile

2-[3-[4-[2-[[1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile (PubChem CID 77106791) has the molecular formula C26H30N10O2S2 and a molecular weight of 578.73 g/mol. Its IUPAC name is 2-[3-[4-[2-[[1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[2-[[1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
PubChem CID77106791
Molecular FormulaC26H30N10O2S2
Molecular Weight578.73 g/mol
Exact Mass578.20
IUPAC Name2-[3-[4-[2-[[1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C5CN(CC6CC6)C5)c4)nc4ccsc34)cn2)C1
InChIInChI=1S/C26H30N10O2S2/c1-2-40(37,38)34-16-26(17-34,6-7-27)36-12-19(9-29-36)23-24-22(5-8-39-24)31-25(32-23)30-20-10-28-35(13-20)21-14-33(15-21)11-18-3-4-18/h5,8-10,12-13,18,21H,2-4,6,11,14-17H2,1H3,(H,30,31,32)
InChIKeyGKLCKQYPGDKCFG-UHFFFAOYSA-N
XLogP3.04
TPSA137.86 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.73
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[3-[4-[2-[[1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[[1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[2-[[1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile (CID 77106791) is 2-[3-[4-[2-[[1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[2-[[1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[2-[[1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C5CN(CC6CC6)C5)c4)nc4ccsc34)cn2)C1.
What is the InChIKey of 2-[3-[4-[2-[[1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
The InChIKey is GKLCKQYPGDKCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N10O2S2/c1-2-40(37,38)34-16-26(17-34,6-7-27)36-12-19(9-29-36)23-24-22(5-8-39-24)31-25(32-23)30-20-10-28-35(13-20)21-14-33(15-21)11-18-3-4-18/h5,8-10,12-13,18,21H,2-4,6,11,14-17H2,1H3,(H,30,31,32).
What are the key properties of 2-[3-[4-[2-[[1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
2-[3-[4-[2-[[1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile has a molecular weight of 578.73 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-[[1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 77106791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).