2-[3-[4-[2-[[1-(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;2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C75H89N31O6S6 — CID 158931405

IUPAC2-[3-[4-[2-[[1-(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;2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C5CN(CC6CC6)C5)c4)nc4ccsc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C5CNC5)c4)nc4ccsc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(CCCN5CCN(C)CC5)c4)nc4ccsc34)cn2)C1
InChIInChI=1S/C27H35N11O2S2.C26H30N10O2S2.C22H24N10O2S2/c1-3-42(39,40)37-19-27(20-37,6-7-28)38-17-21(15-30-38)24-25-23(5-14-41-25)32-26(33-24)31-22-16-29-36(18-22)9-4-8-35-12-10-34(2)11-13-35;1-2-40(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;1-2-36(33,34)30-13-22(14-30,4-5-23)32-11-15(7-26-32)19-20-18(3-6-35-20)28-21(29-19)27-16-8-25-31(12-16)17-9-24-10-17/h5,14-18H,3-4,6,8-13,19-20H2,1-2H3,(H,31,32,33);5,8-10,12-13,18,21H,2-4,6,11,14-17H2,1H3,(H,30,31,32);3,6-8,11-12,17,24H,2,4,9-10,13-14H2,1H3,(H,27,28,29)
InChIKeyJJCKGORBKZAOPY-UHFFFAOYSA-N
MW1713.15 g/mol
LogP7.36
Rot. Bonds29

About 2-[3-[4-[2-[[1-(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;2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[3-[4-[2-[[1-(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;2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 158931405) has the molecular formula C75H89N31O6S6 and a molecular weight of 1713.15 g/mol. Its IUPAC name is 2-[3-[4-[2-[[1-(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;2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[2-[[1-(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;2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID158931405
Molecular FormulaC75H89N31O6S6
Molecular Weight1713.15 g/mol
Exact Mass1711.59
IUPAC Name2-[3-[4-[2-[[1-(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;2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C5CN(CC6CC6)C5)c4)nc4ccsc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C5CNC5)c4)nc4ccsc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(CCCN5CCN(C)CC5)c4)nc4ccsc34)cn2)C1
InChIInChI=1S/C27H35N11O2S2.C26H30N10O2S2.C22H24N10O2S2/c1-3-42(39,40)37-19-27(20-37,6-7-28)38-17-21(15-30-38)24-25-23(5-14-41-25)32-26(33-24)31-22-16-29-36(18-22)9-4-8-35-12-10-34(2)11-13-35;1-2-40(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;1-2-36(33,34)30-13-22(14-30,4-5-23)32-11-15(7-26-32)19-20-18(3-6-35-20)28-21(29-19)27-16-8-25-31(12-16)17-9-24-10-17/h5,14-18H,3-4,6,8-13,19-20H2,1-2H3,(H,31,32,33);5,8-10,12-13,18,21H,2-4,6,11,14-17H2,1H3,(H,30,31,32);3,6-8,11-12,17,24H,2,4,9-10,13-14H2,1H3,(H,27,28,29)
InChIKeyJJCKGORBKZAOPY-UHFFFAOYSA-N
XLogP7.36
TPSA425.61 Ų
H-Bond Donors4
H-Bond Acceptors37
Rotatable Bonds29
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001713.15
LogP ≤ 57.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1037

Analyze 2-[3-[4-[2-[[1-(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;2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-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-(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;2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[2-[[1-(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;2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 158931405) is 2-[3-[4-[2-[[1-(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;2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[2-[[1-(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;2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[2-[[1-(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;2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C5CN(CC6CC6)C5)c4)nc4ccsc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C5CNC5)c4)nc4ccsc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(CCCN5CCN(C)CC5)c4)nc4ccsc34)cn2)C1.
What is the InChIKey of 2-[3-[4-[2-[[1-(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;2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is JJCKGORBKZAOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N11O2S2.C26H30N10O2S2.C22H24N10O2S2/c1-3-42(39,40)37-19-27(20-37,6-7-28)38-17-21(15-30-38)24-25-23(5-14-41-25)32-26(33-24)31-22-16-29-36(18-22)9-4-8-35-12-10-34(2)11-13-35;1-2-40(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;1-2-36(33,34)30-13-22(14-30,4-5-23)32-11-15(7-26-32)19-20-18(3-6-35-20)28-21(29-19)27-16-8-25-31(12-16)17-9-24-10-17/h5,14-18H,3-4,6,8-13,19-20H2,1-2H3,(H,31,32,33);5,8-10,12-13,18,21H,2-4,6,11,14-17H2,1H3,(H,30,31,32);3,6-8,11-12,17,24H,2,4,9-10,13-14H2,1H3,(H,27,28,29).
What are the key properties of 2-[3-[4-[2-[[1-(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;2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[3-[4-[2-[[1-(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;2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 1713.15 g/mol, XLogP of 7.36, 29 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-[[1-(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;2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 158931405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).