2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-4-ylamino)-3-pyridinyl]acetic acid

C33H36FN5O3 — CID 135216147

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-4-ylamino)-3-pyridinyl]acetic acid
SMILESCc1nc(Nc2ccncn2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C33H36FN5O3/c1-22-27(20-29(40)41)31(39-17-14-33(2,3)15-18-39)30(32(37-22)38-28-12-16-35-21-36-28)24-6-10-26(11-7-24)42-19-13-23-4-8-25(34)9-5-23/h4-12,16,21H,13-15,17-20H2,1-3H3,(H,40,41)(H,35,36,37,38)
InChIKeyKSJLTPFIAAYMLI-UHFFFAOYSA-N
MW569.68 g/mol
LogP6.60
Rot. Bonds10

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-4-ylamino)-3-pyridinyl]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-4-ylamino)-3-pyridinyl]acetic acid (PubChem CID 135216147) has the molecular formula C33H36FN5O3 and a molecular weight of 569.68 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-4-ylamino)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-4-ylamino)-3-pyridinyl]acetic acid
PubChem CID135216147
Molecular FormulaC33H36FN5O3
Molecular Weight569.68 g/mol
Exact Mass569.28
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-4-ylamino)-3-pyridinyl]acetic acid
SMILESCc1nc(Nc2ccncn2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C33H36FN5O3/c1-22-27(20-29(40)41)31(39-17-14-33(2,3)15-18-39)30(32(37-22)38-28-12-16-35-21-36-28)24-6-10-26(11-7-24)42-19-13-23-4-8-25(34)9-5-23/h4-12,16,21H,13-15,17-20H2,1-3H3,(H,40,41)(H,35,36,37,38)
InChIKeyKSJLTPFIAAYMLI-UHFFFAOYSA-N
XLogP6.60
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-4-ylamino)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-4-ylamino)-3-pyridinyl]acetic acid (CID 135216147) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-4-ylamino)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-4-ylamino)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-4-ylamino)-3-pyridinyl]acetic acid is Cc1nc(Nc2ccncn2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-4-ylamino)-3-pyridinyl]acetic acid?
The InChIKey is KSJLTPFIAAYMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O3/c1-22-27(20-29(40)41)31(39-17-14-33(2,3)15-18-39)30(32(37-22)38-28-12-16-35-21-36-28)24-6-10-26(11-7-24)42-19-13-23-4-8-25(34)9-5-23/h4-12,16,21H,13-15,17-20H2,1-3H3,(H,40,41)(H,35,36,37,38).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-4-ylamino)-3-pyridinyl]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-4-ylamino)-3-pyridinyl]acetic acid has a molecular weight of 569.68 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-4-ylamino)-3-pyridinyl]acetic acid is sourced from PubChem (CID 135216147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).