3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[(1S,7R)-8-(methanesulfonamido)-4-azabicyclo[5.1.0]octan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid

C31H37Cl2N7O5S — CID 146241121

IUPAC3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[(1S,7R)-8-(methanesulfonamido)-4-azabicyclo[5.1.0]octan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
SMILESCS(=O)(=O)NC1[C@H]2CCN(Cc3cc(Oc4cnc(N5CCN(CCC(=O)O)CC5)nc4)nc(-c4cc(Cl)cc(Cl)c4)c3)CC[C@@H]12
InChIInChI=1S/C31H37Cl2N7O5S/c1-46(43,44)37-30-25-2-5-39(6-3-26(25)30)19-20-12-27(21-14-22(32)16-23(33)15-21)36-28(13-20)45-24-17-34-31(35-18-24)40-10-8-38(9-11-40)7-4-29(41)42/h12-18,25-26,30,37H,2-11,19H2,1H3,(H,41,42)/t25-,26+,30?
InChIKeyCKNMZCAEPFQTEH-ZAWMEEFFSA-N
MW690.65 g/mol
LogP3.99
Rot. Bonds11

About 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[(1S,7R)-8-(methanesulfonamido)-4-azabicyclo[5.1.0]octan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid

3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[(1S,7R)-8-(methanesulfonamido)-4-azabicyclo[5.1.0]octan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 146241121) has the molecular formula C31H37Cl2N7O5S and a molecular weight of 690.65 g/mol. Its IUPAC name is 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[(1S,7R)-8-(methanesulfonamido)-4-azabicyclo[5.1.0]octan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[(1S,7R)-8-(methanesulfonamido)-4-azabicyclo[5.1.0]octan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
PubChem CID146241121
Molecular FormulaC31H37Cl2N7O5S
Molecular Weight690.65 g/mol
Exact Mass689.20
IUPAC Name3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[(1S,7R)-8-(methanesulfonamido)-4-azabicyclo[5.1.0]octan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
SMILESCS(=O)(=O)NC1[C@H]2CCN(Cc3cc(Oc4cnc(N5CCN(CCC(=O)O)CC5)nc4)nc(-c4cc(Cl)cc(Cl)c4)c3)CC[C@@H]12
InChIInChI=1S/C31H37Cl2N7O5S/c1-46(43,44)37-30-25-2-5-39(6-3-26(25)30)19-20-12-27(21-14-22(32)16-23(33)15-21)36-28(13-20)45-24-17-34-31(35-18-24)40-10-8-38(9-11-40)7-4-29(41)42/h12-18,25-26,30,37H,2-11,19H2,1H3,(H,41,42)/t25-,26+,30?
InChIKeyCKNMZCAEPFQTEH-ZAWMEEFFSA-N
XLogP3.99
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.65
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[(1S,7R)-8-(methanesulfonamido)-4-azabicyclo[5.1.0]octan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid with MolForge

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Related Compounds

3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[8-(methanesulfonamido)-4-azabicyclo[5.1.0]octan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
CID 156634760
3-[4-[5-[[4-(4-azabicyclo[5.1.0]octan-4-ylmethyl)-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
CID 146252005
3-[4-[5-[[4-[[4-[(carboxyamino)methyl]piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
CID 166583757
methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(3-methylsulfonylpropyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate
CID 151485320
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241612
2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 146241771
4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 146241381
4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid
CID 146241784
N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-propylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide;ethane;formaldehyde
CID 153361854
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241541
2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde
CID 174181202
3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoic acid
CID 146241105

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[(1S,7R)-8-(methanesulfonamido)-4-azabicyclo[5.1.0]octan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[(1S,7R)-8-(methanesulfonamido)-4-azabicyclo[5.1.0]octan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid (CID 146241121) is 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[(1S,7R)-8-(methanesulfonamido)-4-azabicyclo[5.1.0]octan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[(1S,7R)-8-(methanesulfonamido)-4-azabicyclo[5.1.0]octan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[(1S,7R)-8-(methanesulfonamido)-4-azabicyclo[5.1.0]octan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid is CS(=O)(=O)NC1[C@H]2CCN(Cc3cc(Oc4cnc(N5CCN(CCC(=O)O)CC5)nc4)nc(-c4cc(Cl)cc(Cl)c4)c3)CC[C@@H]12.
What is the InChIKey of 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[(1S,7R)-8-(methanesulfonamido)-4-azabicyclo[5.1.0]octan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
The InChIKey is CKNMZCAEPFQTEH-ZAWMEEFFSA-N. The full InChI is InChI=1S/C31H37Cl2N7O5S/c1-46(43,44)37-30-25-2-5-39(6-3-26(25)30)19-20-12-27(21-14-22(32)16-23(33)15-21)36-28(13-20)45-24-17-34-31(35-18-24)40-10-8-38(9-11-40)7-4-29(41)42/h12-18,25-26,30,37H,2-11,19H2,1H3,(H,41,42)/t25-,26+,30?.
What are the key properties of 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[(1S,7R)-8-(methanesulfonamido)-4-azabicyclo[5.1.0]octan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[(1S,7R)-8-(methanesulfonamido)-4-azabicyclo[5.1.0]octan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 690.65 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[(1S,7R)-8-(methanesulfonamido)-4-azabicyclo[5.1.0]octan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 146241121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).