4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide

C22H23ClN8O — CID 154927982

IUPAC4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
SMILESCN1CCC(n2cc(Nc3ncc(Cl)c(-c4ccc(C(=O)NCC#N)cc4)n3)cn2)CC1
InChIInChI=1S/C22H23ClN8O/c1-30-10-6-18(7-11-30)31-14-17(12-27-31)28-22-26-13-19(23)20(29-22)15-2-4-16(5-3-15)21(32)25-9-8-24/h2-5,12-14,18H,6-7,9-11H2,1H3,(H,25,32)(H,26,28,29)
InChIKeyGWRURUDODBKOHQ-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.26
Rot. Bonds6

About 4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide

4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide (PubChem CID 154927982) has the molecular formula C22H23ClN8O and a molecular weight of 450.93 g/mol. Its IUPAC name is 4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide.

Molecular Properties

Compound Name4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
PubChem CID154927982
Molecular FormulaC22H23ClN8O
Molecular Weight450.93 g/mol
Exact Mass450.17
IUPAC Name4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
SMILESCN1CCC(n2cc(Nc3ncc(Cl)c(-c4ccc(C(=O)NCC#N)cc4)n3)cn2)CC1
InChIInChI=1S/C22H23ClN8O/c1-30-10-6-18(7-11-30)31-14-17(12-27-31)28-22-26-13-19(23)20(29-22)15-2-4-16(5-3-15)21(32)25-9-8-24/h2-5,12-14,18H,6-7,9-11H2,1H3,(H,25,32)(H,26,28,29)
InChIKeyGWRURUDODBKOHQ-UHFFFAOYSA-N
XLogP3.26
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide?
The IUPAC name of 4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide (CID 154927982) is 4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide.
What is the SMILES notation for 4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide?
The canonical SMILES for 4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide is CN1CCC(n2cc(Nc3ncc(Cl)c(-c4ccc(C(=O)NCC#N)cc4)n3)cn2)CC1.
What is the InChIKey of 4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide?
The InChIKey is GWRURUDODBKOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN8O/c1-30-10-6-18(7-11-30)31-14-17(12-27-31)28-22-26-13-19(23)20(29-22)15-2-4-16(5-3-15)21(32)25-9-8-24/h2-5,12-14,18H,6-7,9-11H2,1H3,(H,25,32)(H,26,28,29).
What are the key properties of 4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide?
4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide has a molecular weight of 450.93 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide is sourced from PubChem (CID 154927982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).