benzyl 2-[4-[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]acetate

C33H36N8O3 — CID 167291578

IUPACbenzyl 2-[4-[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]acetate
SMILESCC[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(CC(=O)OCc5ccccc5)CC4)c3)ncc2C)cc1
InChIInChI=1S/C33H36N8O3/c1-3-27(17-34)37-32(43)26-11-9-25(10-12-26)31-23(2)18-35-33(39-31)38-28-19-36-41(20-28)29-13-15-40(16-14-29)21-30(42)44-22-24-7-5-4-6-8-24/h4-12,18-20,27,29H,3,13-16,21-22H2,1-2H3,(H,37,43)(H,35,38,39)/t27-/m0/s1
InChIKeyZOHJVTVDTXTLMX-MHZLTWQESA-N
MW592.70 g/mol
LogP4.80
Rot. Bonds11

About benzyl 2-[4-[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]acetate

benzyl 2-[4-[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]acetate (PubChem CID 167291578) has the molecular formula C33H36N8O3 and a molecular weight of 592.70 g/mol. Its IUPAC name is benzyl 2-[4-[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]acetate
PubChem CID167291578
Molecular FormulaC33H36N8O3
Molecular Weight592.70 g/mol
Exact Mass592.29
IUPAC Namebenzyl 2-[4-[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]acetate
SMILESCC[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(CC(=O)OCc5ccccc5)CC4)c3)ncc2C)cc1
InChIInChI=1S/C33H36N8O3/c1-3-27(17-34)37-32(43)26-11-9-25(10-12-26)31-23(2)18-35-33(39-31)38-28-19-36-41(20-28)29-13-15-40(16-14-29)21-30(42)44-22-24-7-5-4-6-8-24/h4-12,18-20,27,29H,3,13-16,21-22H2,1-2H3,(H,37,43)(H,35,38,39)/t27-/m0/s1
InChIKeyZOHJVTVDTXTLMX-MHZLTWQESA-N
XLogP4.80
TPSA138.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.70
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze benzyl 2-[4-[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]acetate with MolForge

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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
N-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 165161622
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
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
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
1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile
CID 150342470
N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
CID 154930907
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 benzyl 2-[4-[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]acetate?
The IUPAC name of 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) is benzyl 2-[4-[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]acetate is CC[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(CC(=O)OCc5ccccc5)CC4)c3)ncc2C)cc1.
What is the InChIKey of benzyl 2-[4-[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]acetate?
The InChIKey is ZOHJVTVDTXTLMX-MHZLTWQESA-N. The full InChI is InChI=1S/C33H36N8O3/c1-3-27(17-34)37-32(43)26-11-9-25(10-12-26)31-23(2)18-35-33(39-31)38-28-19-36-41(20-28)29-13-15-40(16-14-29)21-30(42)44-22-24-7-5-4-6-8-24/h4-12,18-20,27,29H,3,13-16,21-22H2,1-2H3,(H,37,43)(H,35,38,39)/t27-/m0/s1.
What are the key properties of benzyl 2-[4-[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]acetate?
benzyl 2-[4-[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]acetate has a molecular weight of 592.70 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 167291578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).