benzyl 2,4-bis[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C49H45Cl2N15O2 — CID 175218024

IUPACbenzyl 2,4-bis[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESN#CC1(CNc2ccc(-c3nc(Nc4cnn(C5CCN(C(=O)OCc6ccccc6)C(n6cc(Nc7ncc(Cl)c(-c8ccc(NCC9(C#N)CC9)cc8)n7)cn6)C5)c4)ncc3Cl)cc2)CC1
InChIInChI=1S/C49H45Cl2N15O2/c50-40-23-54-45(62-43(40)33-6-10-35(11-7-33)56-30-48(28-52)15-16-48)60-37-21-58-65(25-37)39-14-19-64(47(67)68-27-32-4-2-1-3-5-32)42(20-39)66-26-38(22-59-66)61-46-55-24-41(51)44(63-46)34-8-12-36(13-9-34)57-31-49(29-53)17-18-49/h1-13,21-26,39,42,56-57H,14-20,27,30-31H2,(H,54,60,62)(H,55,61,63)
InChIKeyQIDFAFXUCVQKHK-UHFFFAOYSA-N
MW946.91 g/mol
LogP10.39
Rot. Bonds16

About benzyl 2,4-bis[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

benzyl 2,4-bis[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 175218024) has the molecular formula C49H45Cl2N15O2 and a molecular weight of 946.91 g/mol. Its IUPAC name is benzyl 2,4-bis[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2,4-bis[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID175218024
Molecular FormulaC49H45Cl2N15O2
Molecular Weight946.91 g/mol
Exact Mass945.33
IUPAC Namebenzyl 2,4-bis[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESN#CC1(CNc2ccc(-c3nc(Nc4cnn(C5CCN(C(=O)OCc6ccccc6)C(n6cc(Nc7ncc(Cl)c(-c8ccc(NCC9(C#N)CC9)cc8)n7)cn6)C5)c4)ncc3Cl)cc2)CC1
InChIInChI=1S/C49H45Cl2N15O2/c50-40-23-54-45(62-43(40)33-6-10-35(11-7-33)56-30-48(28-52)15-16-48)60-37-21-58-65(25-37)39-14-19-64(47(67)68-27-32-4-2-1-3-5-32)42(20-39)66-26-38(22-59-66)61-46-55-24-41(51)44(63-46)34-8-12-36(13-9-34)57-31-49(29-53)17-18-49/h1-13,21-26,39,42,56-57H,14-20,27,30-31H2,(H,54,60,62)(H,55,61,63)
InChIKeyQIDFAFXUCVQKHK-UHFFFAOYSA-N
XLogP10.39
TPSA212.44 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.91
LogP ≤ 510.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze benzyl 2,4-bis[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-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 2,4-bis[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 2,4-bis[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 175218024) is benzyl 2,4-bis[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2,4-bis[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 2,4-bis[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is N#CC1(CNc2ccc(-c3nc(Nc4cnn(C5CCN(C(=O)OCc6ccccc6)C(n6cc(Nc7ncc(Cl)c(-c8ccc(NCC9(C#N)CC9)cc8)n7)cn6)C5)c4)ncc3Cl)cc2)CC1.
What is the InChIKey of benzyl 2,4-bis[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is QIDFAFXUCVQKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45Cl2N15O2/c50-40-23-54-45(62-43(40)33-6-10-35(11-7-33)56-30-48(28-52)15-16-48)60-37-21-58-65(25-37)39-14-19-64(47(67)68-27-32-4-2-1-3-5-32)42(20-39)66-26-38(22-59-66)61-46-55-24-41(51)44(63-46)34-8-12-36(13-9-34)57-31-49(29-53)17-18-49/h1-13,21-26,39,42,56-57H,14-20,27,30-31H2,(H,54,60,62)(H,55,61,63).
What are the key properties of benzyl 2,4-bis[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
benzyl 2,4-bis[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 946.91 g/mol, XLogP of 10.39, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,4-bis[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175218024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).