2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C42H56N16O4S2 — CID 157424278

IUPAC2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC(C)N=S(C)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1.CC(C)N=S(C)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4C(=O)C(C)(C)C)cn2)C1.CO
InChIInChI=1S/C23H30N8O2S.C18H22N8OS.CH4O/c1-16(2)28-34(6,33)29-13-23(14-29,8-9-24)31-12-17(11-27-31)19-18-7-10-30(20(18)26-15-25-19)21(32)22(3,4)5;1-13(2)24-28(3,27)25-10-18(11-25,5-6-19)26-9-14(8-23-26)16-15-4-7-20-17(15)22-12-21-16;1-2/h7,10-12,15-16H,8,13-14H2,1-6H3;4,7-9,12-13H,5,10-11H2,1-3H3,(H,20,21,22);2H,1H3
InChIKeyBPTVNGXKRUECPW-UHFFFAOYSA-N
MW913.15 g/mol
LogP5.10
Rot. Bonds10

About 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 157424278) has the molecular formula C42H56N16O4S2 and a molecular weight of 913.15 g/mol. Its IUPAC name is 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID157424278
Molecular FormulaC42H56N16O4S2
Molecular Weight913.15 g/mol
Exact Mass912.41
IUPAC Name2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC(C)N=S(C)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1.CC(C)N=S(C)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4C(=O)C(C)(C)C)cn2)C1.CO
InChIInChI=1S/C23H30N8O2S.C18H22N8OS.CH4O/c1-16(2)28-34(6,33)29-13-23(14-29,8-9-24)31-12-17(11-27-31)19-18-7-10-30(20(18)26-15-25-19)21(32)22(3,4)5;1-13(2)24-28(3,27)25-10-18(11-25,5-6-19)26-9-14(8-23-26)16-15-4-7-20-17(15)22-12-21-16;1-2/h7,10-12,15-16H,8,13-14H2,1-6H3;4,7-9,12-13H,5,10-11H2,1-3H3,(H,20,21,22);2H,1H3
InChIKeyBPTVNGXKRUECPW-UHFFFAOYSA-N
XLogP5.10
TPSA258.14 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.15
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

Propyl 4-{3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-1-yl}piperidine-1-carboxylate
CID 53379340
US9999619, Example 388
CID 53379342
4-{3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-1-yl}-N-isopropylpiperidine-1-carboxamide
CID 53380541
US9999619, Example 197
CID 67390819
US9999619, Example 146
CID 67390896
US9999619, Example 102
CID 67391280
US9999619, Example 148
CID 67391396
US9999619, Example 254
CID 67391744
US9999619, Example 196
CID 67392135
US9999619, Example 235
CID 134153318
US10695337, Example 235
CID 67390396
{1-[1-(Methylsulfonyl)piperidin-4-yl]-3-
CID 166595886

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 157424278) is 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CC(C)N=S(C)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1.CC(C)N=S(C)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4C(=O)C(C)(C)C)cn2)C1.CO.
What is the InChIKey of 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is BPTVNGXKRUECPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O2S.C18H22N8OS.CH4O/c1-16(2)28-34(6,33)29-13-23(14-29,8-9-24)31-12-17(11-27-31)19-18-7-10-30(20(18)26-15-25-19)21(32)22(3,4)5;1-13(2)24-28(3,27)25-10-18(11-25,5-6-19)26-9-14(8-23-26)16-15-4-7-20-17(15)22-12-21-16;1-2/h7,10-12,15-16H,8,13-14H2,1-6H3;4,7-9,12-13H,5,10-11H2,1-3H3,(H,20,21,22);2H,1H3.
What are the key properties of 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 913.15 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 157424278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).