N-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide

C20H21N7O2 — CID 165161627

IUPACN-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
SMILESCc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)NC(C)C#N)cc1
InChIInChI=1S/C20H21N7O2/c1-13-10-22-20(25-17-11-23-27(12-17)7-8-28)26-18(13)15-3-5-16(6-4-15)19(29)24-14(2)9-21/h3-6,10-12,14,28H,7-8H2,1-2H3,(H,24,29)(H,22,25,26)
InChIKeyXLWCXZSYAOJGCU-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.03
Rot. Bonds7

About N-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide

N-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide (PubChem CID 165161627) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is N-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
PubChem CID165161627
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC NameN-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
SMILESCc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)NC(C)C#N)cc1
InChIInChI=1S/C20H21N7O2/c1-13-10-22-20(25-17-11-23-27(12-17)7-8-28)26-18(13)15-3-5-16(6-4-15)19(29)24-14(2)9-21/h3-6,10-12,14,28H,7-8H2,1-2H3,(H,24,29)(H,22,25,26)
InChIKeyXLWCXZSYAOJGCU-UHFFFAOYSA-N
XLogP2.03
TPSA128.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-[(1S)-1-cyanopropyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 147857430
N-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 165161648
4-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]benzamide;4-methylbenzenesulfonic acid
CID 175795980
N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 154928116
N-[(2S)-butan-2-yl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 69093738
4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 151290892
4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide
CID 175144382
N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 175146378
methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
CID 154940247
4-[5-chloro-2-[[1-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide
CID 175581676

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
The IUPAC name of N-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide (CID 165161627) is N-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
The canonical SMILES for N-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide is Cc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)NC(C)C#N)cc1.
What is the InChIKey of N-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
The InChIKey is XLWCXZSYAOJGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-13-10-22-20(25-17-11-23-27(12-17)7-8-28)26-18(13)15-3-5-16(6-4-15)19(29)24-14(2)9-21/h3-6,10-12,14,28H,7-8H2,1-2H3,(H,24,29)(H,22,25,26).
What are the key properties of N-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
N-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide has a molecular weight of 391.44 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide is sourced from PubChem (CID 165161627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).