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

C24H27FN8O — CID 165161622

IUPACN-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
SMILESCCC(C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2F)cc1
InChIInChI=1S/C24H27FN8O/c1-3-18(12-26)29-23(34)17-6-4-16(5-7-17)22-21(25)14-27-24(31-22)30-19-13-28-33(15-19)20-8-10-32(2)11-9-20/h4-7,13-15,18,20H,3,8-11H2,1-2H3,(H,29,34)(H,27,30,31)
InChIKeyKSDWNPCKPSFVRI-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.52
Rot. Bonds7

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

N-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide (PubChem CID 165161622) has the molecular formula C24H27FN8O and a molecular weight of 462.53 g/mol. Its IUPAC name is N-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
PubChem CID165161622
Molecular FormulaC24H27FN8O
Molecular Weight462.53 g/mol
Exact Mass462.23
IUPAC NameN-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
SMILESCCC(C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2F)cc1
InChIInChI=1S/C24H27FN8O/c1-3-18(12-26)29-23(34)17-6-4-16(5-7-17)22-21(25)14-27-24(31-22)30-19-13-28-33(15-19)20-8-10-32(2)11-9-20/h4-7,13-15,18,20H,3,8-11H2,1-2H3,(H,29,34)(H,27,30,31)
InChIKeyKSDWNPCKPSFVRI-UHFFFAOYSA-N
XLogP3.52
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide (CID 165161622) is N-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide is CCC(C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2F)cc1.
What is the InChIKey of N-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?
The InChIKey is KSDWNPCKPSFVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O/c1-3-18(12-26)29-23(34)17-6-4-16(5-7-17)22-21(25)14-27-24(31-22)30-19-13-28-33(15-19)20-8-10-32(2)11-9-20/h4-7,13-15,18,20H,3,8-11H2,1-2H3,(H,29,34)(H,27,30,31).
What are the key properties of N-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?
N-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide has a molecular weight of 462.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 165161622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).