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

C20H21N7O — CID 165161648

IUPACN-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
SMILESCCC(C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C)c3)ncc2C)cc1
InChIInChI=1S/C20H21N7O/c1-4-16(9-21)24-19(28)15-7-5-14(6-8-15)18-13(2)10-22-20(26-18)25-17-11-23-27(3)12-17/h5-8,10-12,16H,4H2,1-3H3,(H,24,28)(H,22,25,26)
InChIKeyHVZXHYQLQDLRHR-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.96
Rot. Bonds6

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

N-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide (PubChem CID 165161648) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is N-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
PubChem CID165161648
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC NameN-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
SMILESCCC(C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C)c3)ncc2C)cc1
InChIInChI=1S/C20H21N7O/c1-4-16(9-21)24-19(28)15-7-5-14(6-8-15)18-13(2)10-22-20(26-18)25-17-11-23-27(3)12-17/h5-8,10-12,16H,4H2,1-3H3,(H,24,28)(H,22,25,26)
InChIKeyHVZXHYQLQDLRHR-UHFFFAOYSA-N
XLogP2.96
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide (CID 165161648) is N-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide is CCC(C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C)c3)ncc2C)cc1.
What is the InChIKey of N-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide?
The InChIKey is HVZXHYQLQDLRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O/c1-4-16(9-21)24-19(28)15-7-5-14(6-8-15)18-13(2)10-22-20(26-18)25-17-11-23-27(3)12-17/h5-8,10-12,16H,4H2,1-3H3,(H,24,28)(H,22,25,26).
What are the key properties of N-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide?
N-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide has a molecular weight of 375.44 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 165161648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).