2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

C29H32Cl2N6O3 — CID 146251965

IUPAC2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
SMILESCN1CC2CC1CN2c1ncc(Oc2cc(CN3CCC(CC(=O)O)CC3)cc(-c3cc(Cl)cc(Cl)c3)n2)cn1
InChIInChI=1S/C29H32Cl2N6O3/c1-35-16-24-12-23(35)17-37(24)29-32-13-25(14-33-29)40-27-7-19(15-36-4-2-18(3-5-36)8-28(38)39)6-26(34-27)20-9-21(30)11-22(31)10-20/h6-7,9-11,13-14,18,23-24H,2-5,8,12,15-17H2,1H3,(H,38,39)
InChIKeyNENSRYYLZNRUSQ-UHFFFAOYSA-N
MW583.52 g/mol
LogP5.22
Rot. Bonds8

About 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 146251965) has the molecular formula C29H32Cl2N6O3 and a molecular weight of 583.52 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
PubChem CID146251965
Molecular FormulaC29H32Cl2N6O3
Molecular Weight583.52 g/mol
Exact Mass582.19
IUPAC Name2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
SMILESCN1CC2CC1CN2c1ncc(Oc2cc(CN3CCC(CC(=O)O)CC3)cc(-c3cc(Cl)cc(Cl)c3)n2)cn1
InChIInChI=1S/C29H32Cl2N6O3/c1-35-16-24-12-23(35)17-37(24)29-32-13-25(14-33-29)40-27-7-19(15-36-4-2-18(3-5-36)8-28(38)39)6-26(34-27)20-9-21(30)11-22(31)10-20/h6-7,9-11,13-14,18,23-24H,2-5,8,12,15-17H2,1H3,(H,38,39)
InChIKeyNENSRYYLZNRUSQ-UHFFFAOYSA-N
XLogP5.22
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.52
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 146251965) is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is CN1CC2CC1CN2c1ncc(Oc2cc(CN3CCC(CC(=O)O)CC3)cc(-c3cc(Cl)cc(Cl)c3)n2)cn1.
What is the InChIKey of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is NENSRYYLZNRUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N6O3/c1-35-16-24-12-23(35)17-37(24)29-32-13-25(14-33-29)40-27-7-19(15-36-4-2-18(3-5-36)8-28(38)39)6-26(34-27)20-9-21(30)11-22(31)10-20/h6-7,9-11,13-14,18,23-24H,2-5,8,12,15-17H2,1H3,(H,38,39).
What are the key properties of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 583.52 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 146251965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).