7-bromo-2-methyl-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate

C28H30BrClN6O2 — CID 158625736

IUPAC7-bromo-2-methyl-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ccnc(Cl)n3)cc2)cn1.CN1CCc2ccc(Br)cc2C1
InChIInChI=1S/C18H18ClN5O2.C10H12BrN/c1-18(2,3)26-17(25)24-11-13(10-21-24)12-4-6-14(7-5-12)22-15-8-9-20-16(19)23-15;1-12-5-4-8-2-3-10(11)6-9(8)7-12/h4-11H,1-3H3,(H,20,22,23);2-3,6H,4-5,7H2,1H3
InChIKeyHYONTPYEXTWOQF-UHFFFAOYSA-N
MW597.95 g/mol
LogP6.96
Rot. Bonds3

About 7-bromo-2-methyl-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate

7-bromo-2-methyl-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate (PubChem CID 158625736) has the molecular formula C28H30BrClN6O2 and a molecular weight of 597.95 g/mol. Its IUPAC name is 7-bromo-2-methyl-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Name7-bromo-2-methyl-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
PubChem CID158625736
Molecular FormulaC28H30BrClN6O2
Molecular Weight597.95 g/mol
Exact Mass596.13
IUPAC Name7-bromo-2-methyl-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ccnc(Cl)n3)cc2)cn1.CN1CCc2ccc(Br)cc2C1
InChIInChI=1S/C18H18ClN5O2.C10H12BrN/c1-18(2,3)26-17(25)24-11-13(10-21-24)12-4-6-14(7-5-12)22-15-8-9-20-16(19)23-15;1-12-5-4-8-2-3-10(11)6-9(8)7-12/h4-11H,1-3H3,(H,20,22,23);2-3,6H,4-5,7H2,1H3
InChIKeyHYONTPYEXTWOQF-UHFFFAOYSA-N
XLogP6.96
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.95
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-bromo-2-methyl-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-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

Related Compounds

tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-2-fluorophenyl]pyrazole-1-carboxylate
CID 137387395
tert-butyl 4-[5-[(2-chloropyrimidin-4-yl)amino]-2-pyridinyl]pyrazole-1-carboxylate
CID 139474896
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-methylfuro[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
CID 159958548
tert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate
CID 139475149
6-bromo-1-benzofuran-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;tert-butyl 4-[6-[(2-chloropyrimidin-4-yl)amino]-3-pyridinyl]pyrazole-1-carboxylate;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;propan-2-amine;propane
CID 162135452
tert-butyl 4-[4-[(2-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
CID 139474960
tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate
CID 69014084
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;tert-butyl 4-[4-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;oxolan-3-amine;propane
CID 157417891
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[4-(morpholin-4-ylmethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid
CID 118914282
4-[(2-chloropyrimidin-4-yl)amino]benzoic acid
CID 51063735
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxyphenyl]pyrazole-1-carboxylate
CID 139474967
tert-butyl 8-bromo-5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;tert-butyl 5-[2-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane
CID 157428493

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-methyl-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate?
The IUPAC name of 7-bromo-2-methyl-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate (CID 158625736) is 7-bromo-2-methyl-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for 7-bromo-2-methyl-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate?
The canonical SMILES for 7-bromo-2-methyl-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ccnc(Cl)n3)cc2)cn1.CN1CCc2ccc(Br)cc2C1.
What is the InChIKey of 7-bromo-2-methyl-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate?
The InChIKey is HYONTPYEXTWOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2.C10H12BrN/c1-18(2,3)26-17(25)24-11-13(10-21-24)12-4-6-14(7-5-12)22-15-8-9-20-16(19)23-15;1-12-5-4-8-2-3-10(11)6-9(8)7-12/h4-11H,1-3H3,(H,20,22,23);2-3,6H,4-5,7H2,1H3.
What are the key properties of 7-bromo-2-methyl-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate?
7-bromo-2-methyl-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate has a molecular weight of 597.95 g/mol, XLogP of 6.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-methyl-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 158625736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).