2-[1-[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C29H40N10O3SSi — CID 58431363

IUPAC2-[1-[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCn1nccc1S(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)CC1
InChIInChI=1S/C29H40N10O3SSi/c1-35-26(5-11-33-35)43(40,41)38-13-6-24(7-14-38)37-19-29(20-37,9-10-30)39-18-23(17-34-39)27-25-8-12-36(28(25)32-21-31-27)22-42-15-16-44(2,3)4/h5,8,11-12,17-18,21,24H,6-7,9,13-16,19-20,22H2,1-4H3
InChIKeyNKEJCRBTPJQBCI-UHFFFAOYSA-N
MW636.86 g/mol
LogP3.12
Rot. Bonds11

About 2-[1-[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 58431363) has the molecular formula C29H40N10O3SSi and a molecular weight of 636.86 g/mol. Its IUPAC name is 2-[1-[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID58431363
Molecular FormulaC29H40N10O3SSi
Molecular Weight636.86 g/mol
Exact Mass636.28
IUPAC Name2-[1-[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCn1nccc1S(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)CC1
InChIInChI=1S/C29H40N10O3SSi/c1-35-26(5-11-33-35)43(40,41)38-13-6-24(7-14-38)37-19-29(20-37,9-10-30)39-18-23(17-34-39)27-25-8-12-36(28(25)32-21-31-27)22-42-15-16-44(2,3)4/h5,8,11-12,17-18,21,24H,6-7,9,13-16,19-20,22H2,1-4H3
InChIKeyNKEJCRBTPJQBCI-UHFFFAOYSA-N
XLogP3.12
TPSA139.99 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.86
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 58431363) is 2-[1-[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is Cn1nccc1S(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)CC1.
What is the InChIKey of 2-[1-[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is NKEJCRBTPJQBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N10O3SSi/c1-35-26(5-11-33-35)43(40,41)38-13-6-24(7-14-38)37-19-29(20-37,9-10-30)39-18-23(17-34-39)27-25-8-12-36(28(25)32-21-31-27)22-42-15-16-44(2,3)4/h5,8,11-12,17-18,21,24H,6-7,9,13-16,19-20,22H2,1-4H3.
What are the key properties of 2-[1-[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 636.86 g/mol, XLogP of 3.12, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 58431363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).