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

C20H21N7O — CID 147857430

IUPACN-[(1S)-1-cyanopropyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
SMILESCC[C@@H](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)/t16-/m0/s1
InChIKeyHVZXHYQLQDLRHR-INIZCTEOSA-N
MW375.44 g/mol
LogP2.96
Rot. Bonds6

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

N-[(1S)-1-cyanopropyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide (PubChem CID 147857430) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is N-[(1S)-1-cyanopropyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-cyanopropyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
PubChem CID147857430
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC NameN-[(1S)-1-cyanopropyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
SMILESCC[C@@H](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)/t16-/m0/s1
InChIKeyHVZXHYQLQDLRHR-INIZCTEOSA-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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Related Compounds

N-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 165161648
N-[(2S)-butan-2-yl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 69093738
N-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 165161627
N-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 165161622
benzyl 2-[4-[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]acetate
CID 167291578
(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 167632966
N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 154930840
(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile
CID 167632838
4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide
CID 154930870
N-(1-cyanopropyl)-2-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 175144357
N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 154928116
N-(1-cyanocyclopropyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
CID 154928146

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyanopropyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[(1S)-1-cyanopropyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide (CID 147857430) is N-[(1S)-1-cyanopropyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[(1S)-1-cyanopropyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[(1S)-1-cyanopropyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide is CC[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C)c3)ncc2C)cc1.
What is the InChIKey of N-[(1S)-1-cyanopropyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide?
The InChIKey is HVZXHYQLQDLRHR-INIZCTEOSA-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)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-cyanopropyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide?
N-[(1S)-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-[(1S)-1-cyanopropyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 147857430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).