2-[3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C24H24N8OS — CID 90296652

IUPAC2-[3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3nc(Nc4ccc(N5CCOCC5)cc4)nc4ccsc34)cn2)CNC1
InChIInChI=1S/C24H24N8OS/c25-7-6-24(15-26-16-24)32-14-17(13-27-32)21-22-20(5-12-34-22)29-23(30-21)28-18-1-3-19(4-2-18)31-8-10-33-11-9-31/h1-5,12-14,26H,6,8-11,15-16H2,(H,28,29,30)
InChIKeySAINEVANKRDGPQ-UHFFFAOYSA-N
MW472.58 g/mol
LogP3.35
Rot. Bonds6

About 2-[3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 90296652) has the molecular formula C24H24N8OS and a molecular weight of 472.58 g/mol. Its IUPAC name is 2-[3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID90296652
Molecular FormulaC24H24N8OS
Molecular Weight472.58 g/mol
Exact Mass472.18
IUPAC Name2-[3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3nc(Nc4ccc(N5CCOCC5)cc4)nc4ccsc34)cn2)CNC1
InChIInChI=1S/C24H24N8OS/c25-7-6-24(15-26-16-24)32-14-17(13-27-32)21-22-20(5-12-34-22)29-23(30-21)28-18-1-3-19(4-2-18)31-8-10-33-11-9-31/h1-5,12-14,26H,6,8-11,15-16H2,(H,28,29,30)
InChIKeySAINEVANKRDGPQ-UHFFFAOYSA-N
XLogP3.35
TPSA103.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 118527940
2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 77106190
2-[3-[4-[2-[[1-[(2R)-1-hydroxypropan-2-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]oxetan-3-yl]acetonitrile
CID 77107385
2-[3-[4-[2-(buta-1,3-dien-2-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]oxetan-3-yl]acetonitrile
CID 90296701
4-[1-[4-(aminomethyl)oxan-4-yl]pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
CID 155131368
4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine
CID 158280904
2-[1-ethylsulfanyl-3-[4-[2-[[1-(2-hydroxyacetyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 90296848
2-[1-(1-ethylsulfanyl-1-hydroxyethyl)-3-[4-[2-[(1-methylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 155131364
2-[4-[[4-[1-[3-(cyanomethyl)-1-(2-hydroxybutan-2-ylsulfanyl)azetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 144669245
2-[1-ethylsulfanyl-3-[4-[2-(4-methylsulfonylanilino)thieno[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 144669223
2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2-hydroxyacetyl)azetidin-3-yl]acetonitrile
CID 90296851
4-[1-[3-(aminomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
CID 155131383

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 90296652) is 2-[3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3nc(Nc4ccc(N5CCOCC5)cc4)nc4ccsc34)cn2)CNC1.
What is the InChIKey of 2-[3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is SAINEVANKRDGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8OS/c25-7-6-24(15-26-16-24)32-14-17(13-27-32)21-22-20(5-12-34-22)29-23(30-21)28-18-1-3-19(4-2-18)31-8-10-33-11-9-31/h1-5,12-14,26H,6,8-11,15-16H2,(H,28,29,30).
What are the key properties of 2-[3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 472.58 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 90296652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).