benzyl 3,5-bis[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C51H51N15O4 — CID 175146363

IUPACbenzyl 3,5-bis[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CC(n5cc(Nc6ncc(C)c(-c7ccc(C(=O)N[C@H](C#N)CC)cc7)n6)cn5)CN(C(=O)OCc5ccccc5)C4)c3)ncc2C)cc1
InChIInChI=1S/C51H51N15O4/c1-5-39(21-52)58-47(67)37-16-12-35(13-17-37)45-32(3)23-54-49(62-45)60-41-25-56-65(27-41)43-20-44(30-64(29-43)51(69)70-31-34-10-8-7-9-11-34)66-28-42(26-57-66)61-50-55-24-33(4)46(63-50)36-14-18-38(19-15-36)48(68)59-40(6-2)22-53/h7-19,23-28,39-40,43-44H,5-6,20,29-31H2,1-4H3,(H,58,67)(H,59,68)(H,54,60,62)(H,55,61,63)/t39-,40-,43?,44?/m0/s1
InChIKeyLNINKLUWRUQPHR-XQIDWOBFSA-N
MW938.07 g/mol
LogP7.99
Rot. Bonds16

About benzyl 3,5-bis[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

benzyl 3,5-bis[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 175146363) has the molecular formula C51H51N15O4 and a molecular weight of 938.07 g/mol. Its IUPAC name is benzyl 3,5-bis[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3,5-bis[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID175146363
Molecular FormulaC51H51N15O4
Molecular Weight938.07 g/mol
Exact Mass937.42
IUPAC Namebenzyl 3,5-bis[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CC(n5cc(Nc6ncc(C)c(-c7ccc(C(=O)N[C@H](C#N)CC)cc7)n6)cn5)CN(C(=O)OCc5ccccc5)C4)c3)ncc2C)cc1
InChIInChI=1S/C51H51N15O4/c1-5-39(21-52)58-47(67)37-16-12-35(13-17-37)45-32(3)23-54-49(62-45)60-41-25-56-65(27-41)43-20-44(30-64(29-43)51(69)70-31-34-10-8-7-9-11-34)66-28-42(26-57-66)61-50-55-24-33(4)46(63-50)36-14-18-38(19-15-36)48(68)59-40(6-2)22-53/h7-19,23-28,39-40,43-44H,5-6,20,29-31H2,1-4H3,(H,58,67)(H,59,68)(H,54,60,62)(H,55,61,63)/t39-,40-,43?,44?/m0/s1
InChIKeyLNINKLUWRUQPHR-XQIDWOBFSA-N
XLogP7.99
TPSA246.58 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.07
LogP ≤ 57.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze benzyl 3,5-bis[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 3,5-bis[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3,5-bis[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 175146363) is benzyl 3,5-bis[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3,5-bis[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3,5-bis[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is CC[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CC(n5cc(Nc6ncc(C)c(-c7ccc(C(=O)N[C@H](C#N)CC)cc7)n6)cn5)CN(C(=O)OCc5ccccc5)C4)c3)ncc2C)cc1.
What is the InChIKey of benzyl 3,5-bis[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is LNINKLUWRUQPHR-XQIDWOBFSA-N. The full InChI is InChI=1S/C51H51N15O4/c1-5-39(21-52)58-47(67)37-16-12-35(13-17-37)45-32(3)23-54-49(62-45)60-41-25-56-65(27-41)43-20-44(30-64(29-43)51(69)70-31-34-10-8-7-9-11-34)66-28-42(26-57-66)61-50-55-24-33(4)46(63-50)36-14-18-38(19-15-36)48(68)59-40(6-2)22-53/h7-19,23-28,39-40,43-44H,5-6,20,29-31H2,1-4H3,(H,58,67)(H,59,68)(H,54,60,62)(H,55,61,63)/t39-,40-,43?,44?/m0/s1.
What are the key properties of benzyl 3,5-bis[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
benzyl 3,5-bis[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 938.07 g/mol, XLogP of 7.99, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,5-bis[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175146363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).