2-[3-[[6-methoxy-7-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetic acid

C27H38N6O5 — CID 68990806

IUPAC2-[3-[[6-methoxy-7-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetic acid
SMILESCOc1cc2c(Nc3cc(CC(=O)O)[nH]n3)ncnc2cc1OCCC1CCN(CCOC(C)(C)C)CC1
InChIInChI=1S/C27H38N6O5/c1-27(2,3)38-12-10-33-8-5-18(6-9-33)7-11-37-23-16-21-20(15-22(23)36-4)26(29-17-28-21)30-24-13-19(31-32-24)14-25(34)35/h13,15-18H,5-12,14H2,1-4H3,(H,34,35)(H2,28,29,30,31,32)
InChIKeyWBVYSHQOFPWCHR-UHFFFAOYSA-N
MW526.64 g/mol
LogP4.03
Rot. Bonds12

About 2-[3-[[6-methoxy-7-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetic acid

2-[3-[[6-methoxy-7-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetic acid (PubChem CID 68990806) has the molecular formula C27H38N6O5 and a molecular weight of 526.64 g/mol. Its IUPAC name is 2-[3-[[6-methoxy-7-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[6-methoxy-7-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetic acid
PubChem CID68990806
Molecular FormulaC27H38N6O5
Molecular Weight526.64 g/mol
Exact Mass526.29
IUPAC Name2-[3-[[6-methoxy-7-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetic acid
SMILESCOc1cc2c(Nc3cc(CC(=O)O)[nH]n3)ncnc2cc1OCCC1CCN(CCOC(C)(C)C)CC1
InChIInChI=1S/C27H38N6O5/c1-27(2,3)38-12-10-33-8-5-18(6-9-33)7-11-37-23-16-21-20(15-22(23)36-4)26(29-17-28-21)30-24-13-19(31-32-24)14-25(34)35/h13,15-18H,5-12,14H2,1-4H3,(H,34,35)(H2,28,29,30,31,32)
InChIKeyWBVYSHQOFPWCHR-UHFFFAOYSA-N
XLogP4.03
TPSA134.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[3-[[6-methoxy-7-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetic acid with MolForge

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Related Compounds

2-[3-[[7-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-phenylacetamide
CID 10218301
N-(2,3-difluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10312249
N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10152799
N-(2,3-difluorophenyl)-2-[3-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10289802
N-(2,3-difluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10153234
2-[3-[[7-[3-(2,2-ditert-butylpiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
CID 173170922
2-[3-(3,5-difluoro-N-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide
CID 68989844
N-[5-(3,4-dichlorophenyl)-1H-pyrazol-3-yl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 54337725
ditert-butyl 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl phosphate
CID 68662719
2-[1-[(6,7-dimethoxyquinazolin-4-yl)methyl]piperidin-4-yl]ethyl carbamate
CID 175196931
2-cyclohexyl-6-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 171735620
2-[3-[[7-[3-[2,2-dimethylpropyl(ethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
CID 91137645

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-methoxy-7-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[[6-methoxy-7-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetic acid (CID 68990806) is 2-[3-[[6-methoxy-7-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[[6-methoxy-7-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[[6-methoxy-7-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetic acid is COc1cc2c(Nc3cc(CC(=O)O)[nH]n3)ncnc2cc1OCCC1CCN(CCOC(C)(C)C)CC1.
What is the InChIKey of 2-[3-[[6-methoxy-7-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetic acid?
The InChIKey is WBVYSHQOFPWCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O5/c1-27(2,3)38-12-10-33-8-5-18(6-9-33)7-11-37-23-16-21-20(15-22(23)36-4)26(29-17-28-21)30-24-13-19(31-32-24)14-25(34)35/h13,15-18H,5-12,14H2,1-4H3,(H,34,35)(H2,28,29,30,31,32).
What are the key properties of 2-[3-[[6-methoxy-7-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetic acid?
2-[3-[[6-methoxy-7-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetic acid has a molecular weight of 526.64 g/mol, XLogP of 4.03, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6-methoxy-7-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetic acid is sourced from PubChem (CID 68990806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).