3-[3-[6-[[4-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid

C33H37N5O4 — CID 156540815

IUPAC3-[3-[6-[[4-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2ccnc(Nc3cccc(-c4cccc(CC(C)(C)C(=O)O)c4)n3)n2)C1
InChIInChI=1S/C33H37N5O4/c1-4-41-27-14-5-6-15-28(27)42-25-12-9-19-38(22-25)30-17-18-34-32(37-30)36-29-16-8-13-26(35-29)24-11-7-10-23(20-24)21-33(2,3)31(39)40/h5-8,10-11,13-18,20,25H,4,9,12,19,21-22H2,1-3H3,(H,39,40)(H,34,35,36,37)/t25-/m1/s1
InChIKeyDOAGUGUVOURCFL-RUZDIDTESA-N
MW567.69 g/mol
LogP6.38
Rot. Bonds11

About 3-[3-[6-[[4-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid

3-[3-[6-[[4-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 156540815) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is 3-[3-[6-[[4-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[6-[[4-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID156540815
Molecular FormulaC33H37N5O4
Molecular Weight567.69 g/mol
Exact Mass567.28
IUPAC Name3-[3-[6-[[4-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2ccnc(Nc3cccc(-c4cccc(CC(C)(C)C(=O)O)c4)n3)n2)C1
InChIInChI=1S/C33H37N5O4/c1-4-41-27-14-5-6-15-28(27)42-25-12-9-19-38(22-25)30-17-18-34-32(37-30)36-29-16-8-13-26(35-29)24-11-7-10-23(20-24)21-33(2,3)31(39)40/h5-8,10-11,13-18,20,25H,4,9,12,19,21-22H2,1-3H3,(H,39,40)(H,34,35,36,37)/t25-/m1/s1
InChIKeyDOAGUGUVOURCFL-RUZDIDTESA-N
XLogP6.38
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[[4-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[6-[[4-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid (CID 156540815) is 3-[3-[6-[[4-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[6-[[4-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[6-[[4-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid is CCOc1ccccc1O[C@@H]1CCCN(c2ccnc(Nc3cccc(-c4cccc(CC(C)(C)C(=O)O)c4)n3)n2)C1.
What is the InChIKey of 3-[3-[6-[[4-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is DOAGUGUVOURCFL-RUZDIDTESA-N. The full InChI is InChI=1S/C33H37N5O4/c1-4-41-27-14-5-6-15-28(27)42-25-12-9-19-38(22-25)30-17-18-34-32(37-30)36-29-16-8-13-26(35-29)24-11-7-10-23(20-24)21-33(2,3)31(39)40/h5-8,10-11,13-18,20,25H,4,9,12,19,21-22H2,1-3H3,(H,39,40)(H,34,35,36,37)/t25-/m1/s1.
What are the key properties of 3-[3-[6-[[4-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?
3-[3-[6-[[4-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 567.69 g/mol, XLogP of 6.38, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-[[4-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 156540815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).