tert-butyl 3-[4-[(8-bromo-6-methylquinazolin-4-yl)amino]pyrazol-1-yl]azetidine-1-carboxylate

C20H23BrN6O2 — CID 167985035

IUPACtert-butyl 3-[4-[(8-bromo-6-methylquinazolin-4-yl)amino]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCc1cc(Br)c2ncnc(Nc3cnn(C4CN(C(=O)OC(C)(C)C)C4)c3)c2c1
InChIInChI=1S/C20H23BrN6O2/c1-12-5-15-17(16(21)6-12)22-11-23-18(15)25-13-7-24-27(8-13)14-9-26(10-14)19(28)29-20(2,3)4/h5-8,11,14H,9-10H2,1-4H3,(H,22,23,25)
InChIKeyUQVBLSYYAWXPRO-UHFFFAOYSA-N
MW459.35 g/mol
LogP4.43
Rot. Bonds3

About tert-butyl 3-[4-[(8-bromo-6-methylquinazolin-4-yl)amino]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[(8-bromo-6-methylquinazolin-4-yl)amino]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 167985035) has the molecular formula C20H23BrN6O2 and a molecular weight of 459.35 g/mol. Its IUPAC name is tert-butyl 3-[4-[(8-bromo-6-methylquinazolin-4-yl)amino]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(8-bromo-6-methylquinazolin-4-yl)amino]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID167985035
Molecular FormulaC20H23BrN6O2
Molecular Weight459.35 g/mol
Exact Mass458.11
IUPAC Nametert-butyl 3-[4-[(8-bromo-6-methylquinazolin-4-yl)amino]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCc1cc(Br)c2ncnc(Nc3cnn(C4CN(C(=O)OC(C)(C)C)C4)c3)c2c1
InChIInChI=1S/C20H23BrN6O2/c1-12-5-15-17(16(21)6-12)22-11-23-18(15)25-13-7-24-27(8-13)14-9-26(10-14)19(28)29-20(2,3)4/h5-8,11,14H,9-10H2,1-4H3,(H,22,23,25)
InChIKeyUQVBLSYYAWXPRO-UHFFFAOYSA-N
XLogP4.43
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[4-[(8-bromo-6-methylquinazolin-4-yl)amino]pyrazol-1-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate
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tert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(8-bromo-6-methylquinazolin-4-yl)amino]pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(8-bromo-6-methylquinazolin-4-yl)amino]pyrazol-1-yl]azetidine-1-carboxylate (CID 167985035) is tert-butyl 3-[4-[(8-bromo-6-methylquinazolin-4-yl)amino]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(8-bromo-6-methylquinazolin-4-yl)amino]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(8-bromo-6-methylquinazolin-4-yl)amino]pyrazol-1-yl]azetidine-1-carboxylate is Cc1cc(Br)c2ncnc(Nc3cnn(C4CN(C(=O)OC(C)(C)C)C4)c3)c2c1.
What is the InChIKey of tert-butyl 3-[4-[(8-bromo-6-methylquinazolin-4-yl)amino]pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is UQVBLSYYAWXPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O2/c1-12-5-15-17(16(21)6-12)22-11-23-18(15)25-13-7-24-27(8-13)14-9-26(10-14)19(28)29-20(2,3)4/h5-8,11,14H,9-10H2,1-4H3,(H,22,23,25).
What are the key properties of tert-butyl 3-[4-[(8-bromo-6-methylquinazolin-4-yl)amino]pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[(8-bromo-6-methylquinazolin-4-yl)amino]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 459.35 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(8-bromo-6-methylquinazolin-4-yl)amino]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 167985035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).