tert-butyl N-[[3-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-5-methylphenyl]methyl]-N-propan-2-ylcarbamate

C31H38N6O6 — CID 69076061

IUPACtert-butyl N-[[3-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-5-methylphenyl]methyl]-N-propan-2-ylcarbamate
SMILESCOc1cc2ncnc(Oc3cnn(CC(=O)Nc4cc(C)cc(CN(C(=O)OC(C)(C)C)C(C)C)c4)c3)c2cc1OC
InChIInChI=1S/C31H38N6O6/c1-19(2)37(30(39)43-31(4,5)6)15-21-9-20(3)10-22(11-21)35-28(38)17-36-16-23(14-34-36)42-29-24-12-26(40-7)27(41-8)13-25(24)32-18-33-29/h9-14,16,18-19H,15,17H2,1-8H3,(H,35,38)
InChIKeySKPIAZPFNHPTED-UHFFFAOYSA-N
MW590.68 g/mol
LogP5.73
Rot. Bonds10

About tert-butyl N-[[3-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-5-methylphenyl]methyl]-N-propan-2-ylcarbamate

tert-butyl N-[[3-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-5-methylphenyl]methyl]-N-propan-2-ylcarbamate (PubChem CID 69076061) has the molecular formula C31H38N6O6 and a molecular weight of 590.68 g/mol. Its IUPAC name is tert-butyl N-[[3-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-5-methylphenyl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-5-methylphenyl]methyl]-N-propan-2-ylcarbamate
PubChem CID69076061
Molecular FormulaC31H38N6O6
Molecular Weight590.68 g/mol
Exact Mass590.29
IUPAC Nametert-butyl N-[[3-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-5-methylphenyl]methyl]-N-propan-2-ylcarbamate
SMILESCOc1cc2ncnc(Oc3cnn(CC(=O)Nc4cc(C)cc(CN(C(=O)OC(C)(C)C)C(C)C)c4)c3)c2cc1OC
InChIInChI=1S/C31H38N6O6/c1-19(2)37(30(39)43-31(4,5)6)15-21-9-20(3)10-22(11-21)35-28(38)17-36-16-23(14-34-36)42-29-24-12-26(40-7)27(41-8)13-25(24)32-18-33-29/h9-14,16,18-19H,15,17H2,1-8H3,(H,35,38)
InChIKeySKPIAZPFNHPTED-UHFFFAOYSA-N
XLogP5.73
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl N-cyclopropyl-N-[[3-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-5-methylphenyl]methyl]carbamate
CID 69078203
2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]-N-[3-(methylaminomethyl)phenyl]acetamide
CID 69081246
tert-butyl 6-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate
CID 69077685
tert-butyl 3-[5-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2-methoxyphenoxy]azetidine-1-carboxylate
CID 69077108
2-[4-[7-methoxy-6-(2-methoxyethoxy)quinazolin-4-yl]oxypyrazol-1-yl]-N-(3-methoxyphenyl)acetamide
CID 57393063
N-(4-chloro-3-formylphenyl)-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetamide
CID 86627017
tert-butyl 6-[[2-[4-[7-(2,3-dihydroxypropoxy)-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate
CID 69081458
2-[4-(7-ethoxy-6-methoxyquinazolin-4-yl)oxypyrazol-1-yl]acetic acid
CID 69078853
tert-butyl 2-[4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetate
CID 69075090
tert-butyl N-[6-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]acetyl]amino]-3-pyridinyl]-N-propan-2-ylcarbamate
CID 66907423
2-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetic acid
CID 69074338
N-(2,3-dihydro-1H-indol-6-yl)-2-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetamide
CID 69081279

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-5-methylphenyl]methyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[[3-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-5-methylphenyl]methyl]-N-propan-2-ylcarbamate (CID 69076061) is tert-butyl N-[[3-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-5-methylphenyl]methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-5-methylphenyl]methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[[3-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-5-methylphenyl]methyl]-N-propan-2-ylcarbamate is COc1cc2ncnc(Oc3cnn(CC(=O)Nc4cc(C)cc(CN(C(=O)OC(C)(C)C)C(C)C)c4)c3)c2cc1OC.
What is the InChIKey of tert-butyl N-[[3-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-5-methylphenyl]methyl]-N-propan-2-ylcarbamate?
The InChIKey is SKPIAZPFNHPTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O6/c1-19(2)37(30(39)43-31(4,5)6)15-21-9-20(3)10-22(11-21)35-28(38)17-36-16-23(14-34-36)42-29-24-12-26(40-7)27(41-8)13-25(24)32-18-33-29/h9-14,16,18-19H,15,17H2,1-8H3,(H,35,38).
What are the key properties of tert-butyl N-[[3-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-5-methylphenyl]methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[[3-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-5-methylphenyl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 590.68 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-5-methylphenyl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 69076061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).