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

C25H30N8O — CID 175144357

IUPACN-(1-cyanopropyl)-2-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
SMILESCCC(C#N)NC(=O)c1ccccc1-c1nc(Nc2cnn(C3CCN(C)CC3)c2)ncc1C
InChIInChI=1S/C25H30N8O/c1-4-18(13-26)29-24(34)22-8-6-5-7-21(22)23-17(2)14-27-25(31-23)30-19-15-28-33(16-19)20-9-11-32(3)12-10-20/h5-8,14-16,18,20H,4,9-12H2,1-3H3,(H,29,34)(H,27,30,31)
InChIKeyGEIGRRUBLIVYLM-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.69
Rot. Bonds7

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

N-(1-cyanopropyl)-2-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide (PubChem CID 175144357) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is N-(1-cyanopropyl)-2-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(1-cyanopropyl)-2-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
PubChem CID175144357
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC NameN-(1-cyanopropyl)-2-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
SMILESCCC(C#N)NC(=O)c1ccccc1-c1nc(Nc2cnn(C3CCN(C)CC3)c2)ncc1C
InChIInChI=1S/C25H30N8O/c1-4-18(13-26)29-24(34)22-8-6-5-7-21(22)23-17(2)14-27-25(31-23)30-19-15-28-33(16-19)20-9-11-32(3)12-10-20/h5-8,14-16,18,20H,4,9-12H2,1-3H3,(H,29,34)(H,27,30,31)
InChIKeyGEIGRRUBLIVYLM-UHFFFAOYSA-N
XLogP3.69
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropyl)-2-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-(1-cyanopropyl)-2-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide (CID 175144357) is N-(1-cyanopropyl)-2-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(1-cyanopropyl)-2-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(1-cyanopropyl)-2-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide is CCC(C#N)NC(=O)c1ccccc1-c1nc(Nc2cnn(C3CCN(C)CC3)c2)ncc1C.
What is the InChIKey of N-(1-cyanopropyl)-2-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?
The InChIKey is GEIGRRUBLIVYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O/c1-4-18(13-26)29-24(34)22-8-6-5-7-21(22)23-17(2)14-27-25(31-23)30-19-15-28-33(16-19)20-9-11-32(3)12-10-20/h5-8,14-16,18,20H,4,9-12H2,1-3H3,(H,29,34)(H,27,30,31).
What are the key properties of N-(1-cyanopropyl)-2-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?
N-(1-cyanopropyl)-2-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide has a molecular weight of 458.57 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropyl)-2-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 175144357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).