4-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile

C29H34N8O4S — CID 58014609

IUPAC4-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
SMILESN#CCC(CC1CCN(S(=O)(=O)C2CC2)CC1)n1cc(-c2ccnc(Nc3ccc(N4CCOCC4=O)cc3)n2)cn1
InChIInChI=1S/C29H34N8O4S/c30-11-7-25(17-21-9-13-35(14-10-21)42(39,40)26-5-6-26)37-19-22(18-32-37)27-8-12-31-29(34-27)33-23-1-3-24(4-2-23)36-15-16-41-20-28(36)38/h1-4,8,12,18-19,21,25-26H,5-7,9-10,13-17,20H2,(H,31,33,34)
InChIKeyHLKQWPNYKZSIJZ-UHFFFAOYSA-N
MW590.71 g/mol
LogP3.50
Rot. Bonds10

About 4-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile

4-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (PubChem CID 58014609) has the molecular formula C29H34N8O4S and a molecular weight of 590.71 g/mol. Its IUPAC name is 4-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
PubChem CID58014609
Molecular FormulaC29H34N8O4S
Molecular Weight590.71 g/mol
Exact Mass590.24
IUPAC Name4-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
SMILESN#CCC(CC1CCN(S(=O)(=O)C2CC2)CC1)n1cc(-c2ccnc(Nc3ccc(N4CCOCC4=O)cc3)n2)cn1
InChIInChI=1S/C29H34N8O4S/c30-11-7-25(17-21-9-13-35(14-10-21)42(39,40)26-5-6-26)37-19-22(18-32-37)27-8-12-31-29(34-27)33-23-1-3-24(4-2-23)36-15-16-41-20-28(36)38/h1-4,8,12,18-19,21,25-26H,5-7,9-10,13-17,20H2,(H,31,33,34)
InChIKeyHLKQWPNYKZSIJZ-UHFFFAOYSA-N
XLogP3.50
TPSA146.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.71
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The IUPAC name of 4-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (CID 58014609) is 4-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.
What is the SMILES notation for 4-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The canonical SMILES for 4-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is N#CCC(CC1CCN(S(=O)(=O)C2CC2)CC1)n1cc(-c2ccnc(Nc3ccc(N4CCOCC4=O)cc3)n2)cn1.
What is the InChIKey of 4-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The InChIKey is HLKQWPNYKZSIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O4S/c30-11-7-25(17-21-9-13-35(14-10-21)42(39,40)26-5-6-26)37-19-22(18-32-37)27-8-12-31-29(34-27)33-23-1-3-24(4-2-23)36-15-16-41-20-28(36)38/h1-4,8,12,18-19,21,25-26H,5-7,9-10,13-17,20H2,(H,31,33,34).
What are the key properties of 4-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
4-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile has a molecular weight of 590.71 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 58014609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).