tert-butyl 4-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-2-methylpiperazine-1-carboxylate

C30H35N7O4 — CID 169231303

IUPACtert-butyl 4-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-2-methylpiperazine-1-carboxylate
SMILESCOc1cc2ncnc(-c3cn(C)nc3-c3ccccc3)c2cc1NC(=O)N1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C30H35N7O4/c1-19-16-36(12-13-37(19)29(39)41-30(2,3)4)28(38)33-24-14-21-23(15-25(24)40-6)31-18-32-27(21)22-17-35(5)34-26(22)20-10-8-7-9-11-20/h7-11,14-15,17-19H,12-13,16H2,1-6H3,(H,33,38)
InChIKeyXERNLQGZMZAGJL-UHFFFAOYSA-N
MW557.66 g/mol
LogP5.18
Rot. Bonds4

About tert-butyl 4-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-2-methylpiperazine-1-carboxylate (PubChem CID 169231303) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 g/mol. Its IUPAC name is tert-butyl 4-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-2-methylpiperazine-1-carboxylate
PubChem CID169231303
Molecular FormulaC30H35N7O4
Molecular Weight557.66 g/mol
Exact Mass557.28
IUPAC Nametert-butyl 4-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-2-methylpiperazine-1-carboxylate
SMILESCOc1cc2ncnc(-c3cn(C)nc3-c3ccccc3)c2cc1NC(=O)N1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C30H35N7O4/c1-19-16-36(12-13-37(19)29(39)41-30(2,3)4)28(38)33-24-14-21-23(15-25(24)40-6)31-18-32-27(21)22-17-35(5)34-26(22)20-10-8-7-9-11-20/h7-11,14-15,17-19H,12-13,16H2,1-6H3,(H,33,38)
InChIKeyXERNLQGZMZAGJL-UHFFFAOYSA-N
XLogP5.18
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-2,5-dimethylpiperazine-1-carboxamide
CID 176837271
tert-butyl 1-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 169231823
cis-(1R,2S)-N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-2-methylcyclopropane-1-carboxamide
CID 169231672
[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate;[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate
CID 175943480
(3S,4S)-3-fluoro-N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 170162449
tert-butyl 1-[[4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 169231657
1-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]ethanone
CID 169231124
methane;[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl] morpholine-4-carboxylate
CID 169231985
[4-(1-methyl-3-phenylpyrazol-4-yl)-6-(propanoylamino)quinazolin-7-yl] trifluoromethanesulfonate
CID 169231676
N-[4-(1-methyl-3-phenylpyrazol-4-yl)-7-(oxetan-3-ylmethoxy)quinazolin-6-yl]propanamide
CID 169231096
N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-N,2-dimethylpiperazine-1-carboxamide
CID 169231731
7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-amine
CID 169231992

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-2-methylpiperazine-1-carboxylate (CID 169231303) is tert-butyl 4-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-2-methylpiperazine-1-carboxylate is COc1cc2ncnc(-c3cn(C)nc3-c3ccccc3)c2cc1NC(=O)N1CCN(C(=O)OC(C)(C)C)C(C)C1.
What is the InChIKey of tert-butyl 4-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is XERNLQGZMZAGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O4/c1-19-16-36(12-13-37(19)29(39)41-30(2,3)4)28(38)33-24-14-21-23(15-25(24)40-6)31-18-32-27(21)22-17-35(5)34-26(22)20-10-8-7-9-11-20/h7-11,14-15,17-19H,12-13,16H2,1-6H3,(H,33,38).
What are the key properties of tert-butyl 4-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 557.66 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 169231303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).