tert-butyl 4-(7-bromo-2-chloro-8-cyclopropyloxy-6-methoxyquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate

C23H27BrClN5O4 — CID 175454053

IUPACtert-butyl 4-(7-bromo-2-chloro-8-cyclopropyloxy-6-methoxyquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCOc1cc2c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)nc(Cl)nc2c(OC2CC2)c1Br
InChIInChI=1S/C23H27BrClN5O4/c1-23(2,3)34-22(31)30-10-9-29(12-13(30)7-8-26)20-15-11-16(32-4)17(24)19(33-14-5-6-14)18(15)27-21(25)28-20/h11,13-14H,5-7,9-10,12H2,1-4H3
InChIKeyOLWOFFVUKYPFEK-UHFFFAOYSA-N
MW552.86 g/mol
LogP4.93
Rot. Bonds5

About tert-butyl 4-(7-bromo-2-chloro-8-cyclopropyloxy-6-methoxyquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl 4-(7-bromo-2-chloro-8-cyclopropyloxy-6-methoxyquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 175454053) has the molecular formula C23H27BrClN5O4 and a molecular weight of 552.86 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-2-chloro-8-cyclopropyloxy-6-methoxyquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-bromo-2-chloro-8-cyclopropyloxy-6-methoxyquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
PubChem CID175454053
Molecular FormulaC23H27BrClN5O4
Molecular Weight552.86 g/mol
Exact Mass551.09
IUPAC Nametert-butyl 4-(7-bromo-2-chloro-8-cyclopropyloxy-6-methoxyquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCOc1cc2c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)nc(Cl)nc2c(OC2CC2)c1Br
InChIInChI=1S/C23H27BrClN5O4/c1-23(2,3)34-22(31)30-10-9-29(12-13(30)7-8-26)20-15-11-16(32-4)17(24)19(33-14-5-6-14)18(15)27-21(25)28-20/h11,13-14H,5-7,9-10,12H2,1-4H3
InChIKeyOLWOFFVUKYPFEK-UHFFFAOYSA-N
XLogP4.93
TPSA100.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.86
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-(7-bromo-2-chloro-8-cyclopropyloxy-6-methoxyquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 175924132
tert-butyl (2R,5S)-4-(7-bromo-2-chloro-8-fluoro-6-methoxyquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 164903721
tert-butyl (2S)-4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 154644422
4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310651
tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate
CID 171413218
(2S)-4-(7-bromo-2-chloropyrido[3,2-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310728
tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 171062856
tert-butyl 4-[6-(bromomethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 175251855
tert-butyl (2S)-4-[2-chloro-6-[(1-methoxycarbonyl-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 164523522
tert-butyl (2S)-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-2,6,8-trifluoroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 169131437
tert-butyl (2S)-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 170542271
tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 146625059

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-bromo-2-chloro-8-cyclopropyloxy-6-methoxyquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-bromo-2-chloro-8-cyclopropyloxy-6-methoxyquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate (CID 175454053) is tert-butyl 4-(7-bromo-2-chloro-8-cyclopropyloxy-6-methoxyquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-bromo-2-chloro-8-cyclopropyloxy-6-methoxyquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-bromo-2-chloro-8-cyclopropyloxy-6-methoxyquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate is COc1cc2c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)nc(Cl)nc2c(OC2CC2)c1Br.
What is the InChIKey of tert-butyl 4-(7-bromo-2-chloro-8-cyclopropyloxy-6-methoxyquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is OLWOFFVUKYPFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClN5O4/c1-23(2,3)34-22(31)30-10-9-29(12-13(30)7-8-26)20-15-11-16(32-4)17(24)19(33-14-5-6-14)18(15)27-21(25)28-20/h11,13-14H,5-7,9-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-(7-bromo-2-chloro-8-cyclopropyloxy-6-methoxyquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate?
tert-butyl 4-(7-bromo-2-chloro-8-cyclopropyloxy-6-methoxyquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 552.86 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-bromo-2-chloro-8-cyclopropyloxy-6-methoxyquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 175454053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).