2-[1-ethylsulfonyl-3-[4-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C30H29N7O4S — CID 170309533

IUPAC2-[1-ethylsulfonyl-3-[4-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4C(=O)C(C)c3ccc4cc(OC)ccc4c3)cn2)C1
InChIInChI=1S/C30H29N7O4S/c1-4-42(39,40)35-17-30(18-35,10-11-31)37-16-24(15-34-37)27-26-9-12-36(28(26)33-19-32-27)29(38)20(2)21-5-6-23-14-25(41-3)8-7-22(23)13-21/h5-9,12-16,19-20H,4,10,17-18H2,1-3H3
InChIKeyDXUHIYROZQNOIC-UHFFFAOYSA-N
MW583.67 g/mol
LogP4.17
Rot. Bonds8

About 2-[1-ethylsulfonyl-3-[4-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-ethylsulfonyl-3-[4-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 170309533) has the molecular formula C30H29N7O4S and a molecular weight of 583.67 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-ethylsulfonyl-3-[4-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID170309533
Molecular FormulaC30H29N7O4S
Molecular Weight583.67 g/mol
Exact Mass583.20
IUPAC Name2-[1-ethylsulfonyl-3-[4-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4C(=O)C(C)c3ccc4cc(OC)ccc4c3)cn2)C1
InChIInChI=1S/C30H29N7O4S/c1-4-42(39,40)35-17-30(18-35,10-11-31)37-16-24(15-34-37)27-26-9-12-36(28(26)33-19-32-27)29(38)20(2)21-5-6-23-14-25(41-3)8-7-22(23)13-21/h5-9,12-16,19-20H,4,10,17-18H2,1-3H3
InChIKeyDXUHIYROZQNOIC-UHFFFAOYSA-N
XLogP4.17
TPSA136.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[1-ethylsulfonyl-3-[4-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]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 2-[1-ethylsulfonyl-3-[4-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-ethylsulfonyl-3-[4-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 170309533) is 2-[1-ethylsulfonyl-3-[4-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4C(=O)C(C)c3ccc4cc(OC)ccc4c3)cn2)C1.
What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is DXUHIYROZQNOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O4S/c1-4-42(39,40)35-17-30(18-35,10-11-31)37-16-24(15-34-37)27-26-9-12-36(28(26)33-19-32-27)29(38)20(2)21-5-6-23-14-25(41-3)8-7-22(23)13-21/h5-9,12-16,19-20H,4,10,17-18H2,1-3H3.
What are the key properties of 2-[1-ethylsulfonyl-3-[4-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-ethylsulfonyl-3-[4-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 583.67 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethylsulfonyl-3-[4-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 170309533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).