2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid

C26H29FN4O3 — CID 118610446

IUPAC2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid
SMILESCOc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N(C)CC(=O)O)cc23)CC1
InChIInChI=1S/C26H29FN4O3/c1-30(16-23(32)33)18-7-8-21-20(15-18)24(29-25(28-21)26(27)11-12-26)31-13-9-17(10-14-31)19-5-3-4-6-22(19)34-2/h3-8,15,17H,9-14,16H2,1-2H3,(H,32,33)
InChIKeyCGYAGEFRHONHQE-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.50
Rot. Bonds7

About 2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid

2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid (PubChem CID 118610446) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid
PubChem CID118610446
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid
SMILESCOc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N(C)CC(=O)O)cc23)CC1
InChIInChI=1S/C26H29FN4O3/c1-30(16-23(32)33)18-7-8-21-20(15-18)24(29-25(28-21)26(27)11-12-26)31-13-9-17(10-14-31)19-5-3-4-6-22(19)34-2/h3-8,15,17H,9-14,16H2,1-2H3,(H,32,33)
InChIKeyCGYAGEFRHONHQE-UHFFFAOYSA-N
XLogP4.50
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid (CID 118610446) is 2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid is COc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N(C)CC(=O)O)cc23)CC1.
What is the InChIKey of 2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid?
The InChIKey is CGYAGEFRHONHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-30(16-23(32)33)18-7-8-21-20(15-18)24(29-25(28-21)26(27)11-12-26)31-13-9-17(10-14-31)19-5-3-4-6-22(19)34-2/h3-8,15,17H,9-14,16H2,1-2H3,(H,32,33).
What are the key properties of 2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid?
2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid has a molecular weight of 464.54 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid is sourced from PubChem (CID 118610446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).