tert-butyl 1-[[4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C30H31FN6O4 — CID 169231657

IUPACtert-butyl 1-[[4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOc1cc2ncnc(-c3cn(C)nc3-c3ccccc3F)c2cc1NC(=O)C12CC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C30H31FN6O4/c1-29(2,3)41-28(39)37-13-17-12-30(17,15-37)27(38)34-23-10-19-22(11-24(23)40-5)32-16-33-25(19)20-14-36(4)35-26(20)18-8-6-7-9-21(18)31/h6-11,14,16-17H,12-13,15H2,1-5H3,(H,34,38)
InChIKeyKXTWCAVKYPNMIM-UHFFFAOYSA-N
MW558.61 g/mol
LogP5.04
Rot. Bonds5

About tert-butyl 1-[[4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 1-[[4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 169231657) has the molecular formula C30H31FN6O4 and a molecular weight of 558.61 g/mol. Its IUPAC name is tert-butyl 1-[[4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID169231657
Molecular FormulaC30H31FN6O4
Molecular Weight558.61 g/mol
Exact Mass558.24
IUPAC Nametert-butyl 1-[[4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOc1cc2ncnc(-c3cn(C)nc3-c3ccccc3F)c2cc1NC(=O)C12CC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C30H31FN6O4/c1-29(2,3)41-28(39)37-13-17-12-30(17,15-37)27(38)34-23-10-19-22(11-24(23)40-5)32-16-33-25(19)20-14-36(4)35-26(20)18-8-6-7-9-21(18)31/h6-11,14,16-17H,12-13,15H2,1-5H3,(H,34,38)
InChIKeyKXTWCAVKYPNMIM-UHFFFAOYSA-N
XLogP5.04
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.61
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 1-[[4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

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
tert-butyl (1S,5S)-1-[[7-cyclopropyloxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 169231382
tert-butyl 4-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-2-methylpiperazine-1-carboxylate
CID 169231303
(1R,5R)-N-[7-ethoxy-4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 169230944
N-[4-[3-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 176837210
4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-ol
CID 169231230
N-[4-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 169231222
4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-amine
CID 169231719
N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide
CID 169231444
cis-(1R,2S)-N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-2-methylcyclopropane-1-carboxamide
CID 169231672
N-[4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]cyclopropanecarboxamide
CID 169231877
N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-2,5-dimethylpiperazine-1-carboxamide
CID 176837271

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of 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) is tert-butyl 1-[[4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[[4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 1-[[4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is COc1cc2ncnc(-c3cn(C)nc3-c3ccccc3F)c2cc1NC(=O)C12CC1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 1-[[4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is KXTWCAVKYPNMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O4/c1-29(2,3)41-28(39)37-13-17-12-30(17,15-37)27(38)34-23-10-19-22(11-24(23)40-5)32-16-33-25(19)20-14-36(4)35-26(20)18-8-6-7-9-21(18)31/h6-11,14,16-17H,12-13,15H2,1-5H3,(H,34,38).
What are the key properties of tert-butyl 1-[[4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 1-[[4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 558.61 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 169231657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).