5-ethenyl-6-[1-[3-ethyl-1-(2-fluoroethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-4-amine;2-[1-(2-hydroxyethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C32H38FN13O5S2 — CID 145309654

IUPAC5-ethenyl-6-[1-[3-ethyl-1-(2-fluoroethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-4-amine;2-[1-(2-hydroxyethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESC=Cc1c(N)ncnc1-c1cnn(C2(CC)CN(S(=O)(=O)CCF)C2)c1.N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(S(=O)(=O)CCO)C1
InChIInChI=1S/C16H21FN6O2S.C16H17N7O3S/c1-3-13-14(19-11-20-15(13)18)12-7-21-23(8-12)16(4-2)9-22(10-16)26(24,25)6-5-17;17-3-2-16(9-22(10-16)27(25,26)6-5-24)23-8-12(7-21-23)14-13-1-4-18-15(13)20-11-19-14/h3,7-8,11H,1,4-6,9-10H2,2H3,(H2,18,19,20);1,4,7-8,11,24H,2,5-6,9-10H2,(H,18,19,20)
InChIKeyVXPVWQJNLXQWCH-UHFFFAOYSA-N
MW767.87 g/mol
LogP1.35
Rot. Bonds13

About 5-ethenyl-6-[1-[3-ethyl-1-(2-fluoroethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-4-amine;2-[1-(2-hydroxyethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

5-ethenyl-6-[1-[3-ethyl-1-(2-fluoroethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-4-amine;2-[1-(2-hydroxyethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 145309654) has the molecular formula C32H38FN13O5S2 and a molecular weight of 767.87 g/mol. Its IUPAC name is 5-ethenyl-6-[1-[3-ethyl-1-(2-fluoroethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-4-amine;2-[1-(2-hydroxyethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name5-ethenyl-6-[1-[3-ethyl-1-(2-fluoroethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-4-amine;2-[1-(2-hydroxyethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID145309654
Molecular FormulaC32H38FN13O5S2
Molecular Weight767.87 g/mol
Exact Mass767.25
IUPAC Name5-ethenyl-6-[1-[3-ethyl-1-(2-fluoroethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-4-amine;2-[1-(2-hydroxyethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESC=Cc1c(N)ncnc1-c1cnn(C2(CC)CN(S(=O)(=O)CCF)C2)c1.N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(S(=O)(=O)CCO)C1
InChIInChI=1S/C16H21FN6O2S.C16H17N7O3S/c1-3-13-14(19-11-20-15(13)18)12-7-21-23(8-12)16(4-2)9-22(10-16)26(24,25)6-5-17;17-3-2-16(9-22(10-16)27(25,26)6-5-24)23-8-12(7-21-23)14-13-1-4-18-15(13)20-11-19-14/h3,7-8,11H,1,4-6,9-10H2,2H3,(H2,18,19,20);1,4,7-8,11,24H,2,5-6,9-10H2,(H,18,19,20)
InChIKeyVXPVWQJNLXQWCH-UHFFFAOYSA-N
XLogP1.35
TPSA247.79 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.87
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 5-ethenyl-6-[1-[3-ethyl-1-(2-fluoroethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-4-amine;2-[1-(2-hydroxyethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-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 5-ethenyl-6-[1-[3-ethyl-1-(2-fluoroethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-4-amine;2-[1-(2-hydroxyethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 5-ethenyl-6-[1-[3-ethyl-1-(2-fluoroethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-4-amine;2-[1-(2-hydroxyethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 145309654) is 5-ethenyl-6-[1-[3-ethyl-1-(2-fluoroethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-4-amine;2-[1-(2-hydroxyethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 5-ethenyl-6-[1-[3-ethyl-1-(2-fluoroethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-4-amine;2-[1-(2-hydroxyethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 5-ethenyl-6-[1-[3-ethyl-1-(2-fluoroethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-4-amine;2-[1-(2-hydroxyethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is C=Cc1c(N)ncnc1-c1cnn(C2(CC)CN(S(=O)(=O)CCF)C2)c1.N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(S(=O)(=O)CCO)C1.
What is the InChIKey of 5-ethenyl-6-[1-[3-ethyl-1-(2-fluoroethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-4-amine;2-[1-(2-hydroxyethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is VXPVWQJNLXQWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6O2S.C16H17N7O3S/c1-3-13-14(19-11-20-15(13)18)12-7-21-23(8-12)16(4-2)9-22(10-16)26(24,25)6-5-17;17-3-2-16(9-22(10-16)27(25,26)6-5-24)23-8-12(7-21-23)14-13-1-4-18-15(13)20-11-19-14/h3,7-8,11H,1,4-6,9-10H2,2H3,(H2,18,19,20);1,4,7-8,11,24H,2,5-6,9-10H2,(H,18,19,20).
What are the key properties of 5-ethenyl-6-[1-[3-ethyl-1-(2-fluoroethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-4-amine;2-[1-(2-hydroxyethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
5-ethenyl-6-[1-[3-ethyl-1-(2-fluoroethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-4-amine;2-[1-(2-hydroxyethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 767.87 g/mol, XLogP of 1.35, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-6-[1-[3-ethyl-1-(2-fluoroethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-4-amine;2-[1-(2-hydroxyethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 145309654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).