tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile

C52H54BrN11O2 — CID 157279006

IUPACtert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(-c2cnc3c(Br)cnn3c2)cc1.C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc5c(C#N)cccc45)cnn3c2)cc1
InChIInChI=1S/C29H26N6.C23H28BrN5O2/c1-19-14-31-15-20(2)35(19)24-11-9-21(10-12-24)23-16-32-29-28(17-33-34(29)18-23)27-8-4-6-25-22(13-30)5-3-7-26(25)27;1-15-12-27(22(30)31-23(3,4)5)13-16(2)29(15)19-8-6-17(7-9-19)18-10-25-21-20(24)11-26-28(21)14-18/h3-12,16-20,31H,14-15H2,1-2H3;6-11,14-16H,12-13H2,1-5H3/t19-,20+;15-,16+
InChIKeyAZLCJALVLZMDNB-NYQOOXCJSA-N
MW944.98 g/mol
LogP10.27
Rot. Bonds5

About tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile

tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile (PubChem CID 157279006) has the molecular formula C52H54BrN11O2 and a molecular weight of 944.98 g/mol. Its IUPAC name is tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Nametert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile
PubChem CID157279006
Molecular FormulaC52H54BrN11O2
Molecular Weight944.98 g/mol
Exact Mass943.36
IUPAC Nametert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(-c2cnc3c(Br)cnn3c2)cc1.C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc5c(C#N)cccc45)cnn3c2)cc1
InChIInChI=1S/C29H26N6.C23H28BrN5O2/c1-19-14-31-15-20(2)35(19)24-11-9-21(10-12-24)23-16-32-29-28(17-33-34(29)18-23)27-8-4-6-25-22(13-30)5-3-7-26(25)27;1-15-12-27(22(30)31-23(3,4)5)13-16(2)29(15)19-8-6-17(7-9-19)18-10-25-21-20(24)11-26-28(21)14-18/h3-12,16-20,31H,14-15H2,1-2H3;6-11,14-16H,12-13H2,1-5H3/t19-,20+;15-,16+
InChIKeyAZLCJALVLZMDNB-NYQOOXCJSA-N
XLogP10.27
TPSA132.22 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.98
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-{4-[8-(1-p-Tolyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839608
US10294229, Example 342
CID 135195587
4-{3-[6-[2-(4-cyano-phenyl)-2H-pyrazol-3-yl]-7-methyl-8-(3-trifluoromethyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-ureido}-piperidine-1-carboxylic acid tert-butyl ester
CID 86708117
tert-butyl 4-[3-[4-[2-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-6-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 90034207
tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 157688143
tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(trifluoromethylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 159564833
tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;1-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]-2,2,2-trifluoroethanone
CID 159739557
1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-fluoropiperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 171407042
tert-butyl N-[1-[5-(3,5-difluorophenyl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate
CID 178053407
tert-butyl N-[1-[5-(3,5-difluorophenyl)-3-(3-fluoropyrazolo[1,5-a]pyridin-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate
CID 178053450
Tert-butyl 4-[4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 58289785
Tert-butyl 4-{2-cyano-5-(3-isopropyl-4-(quinolin-3-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl)phenylamino}piperidine-1-carboxylate
CID 67501198

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile?
The IUPAC name of tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile (CID 157279006) is tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile?
The canonical SMILES for tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(-c2cnc3c(Br)cnn3c2)cc1.C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc5c(C#N)cccc45)cnn3c2)cc1.
What is the InChIKey of tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile?
The InChIKey is AZLCJALVLZMDNB-NYQOOXCJSA-N. The full InChI is InChI=1S/C29H26N6.C23H28BrN5O2/c1-19-14-31-15-20(2)35(19)24-11-9-21(10-12-24)23-16-32-29-28(17-33-34(29)18-23)27-8-4-6-25-22(13-30)5-3-7-26(25)27;1-15-12-27(22(30)31-23(3,4)5)13-16(2)29(15)19-8-6-17(7-9-19)18-10-25-21-20(24)11-26-28(21)14-18/h3-12,16-20,31H,14-15H2,1-2H3;6-11,14-16H,12-13H2,1-5H3/t19-,20+;15-,16+.
What are the key properties of tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile?
tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile has a molecular weight of 944.98 g/mol, XLogP of 10.27, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3,5-dimethylpiperazine-1-carboxylate;5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 157279006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).