1-[[8-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylic acid

C35H32Cl2N6O5 — CID 166515335

IUPAC1-[[8-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CN6CC(C(=O)O)C6)cnc5c4)c3Cl)c2Cl)cnc1CN1CC(CO)C1
InChIInChI=1S/C35H32Cl2N6O5/c1-48-33-29(18-41-13-20(14-41)19-44)38-12-28(40-33)27-7-3-6-26(32(27)37)25-5-2-4-24(31(25)36)21-8-9-43-30(10-21)39-11-22(34(43)45)15-42-16-23(17-42)35(46)47/h2-12,20,23,44H,13-19H2,1H3,(H,46,47)
InChIKeyMEJQDJAOZKBCQK-UHFFFAOYSA-N
MW687.58 g/mol
LogP4.74
Rot. Bonds10

About 1-[[8-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylic acid

1-[[8-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 166515335) has the molecular formula C35H32Cl2N6O5 and a molecular weight of 687.58 g/mol. Its IUPAC name is 1-[[8-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[8-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylic acid
PubChem CID166515335
Molecular FormulaC35H32Cl2N6O5
Molecular Weight687.58 g/mol
Exact Mass686.18
IUPAC Name1-[[8-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CN6CC(C(=O)O)C6)cnc5c4)c3Cl)c2Cl)cnc1CN1CC(CO)C1
InChIInChI=1S/C35H32Cl2N6O5/c1-48-33-29(18-41-13-20(14-41)19-44)38-12-28(40-33)27-7-3-6-26(32(27)37)25-5-2-4-24(31(25)36)21-8-9-43-30(10-21)39-11-22(34(43)45)15-42-16-23(17-42)35(46)47/h2-12,20,23,44H,13-19H2,1H3,(H,46,47)
InChIKeyMEJQDJAOZKBCQK-UHFFFAOYSA-N
XLogP4.74
TPSA133.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.58
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[[8-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

[1-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol
CID 166516806
(3S)-1-[[8-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid
CID 175347664
8-[3-[3-[5-(3-aminoazetidin-1-yl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166515832
5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxy-2-[(3-methoxyazetidin-1-yl)methyl]pyrazine
CID 139429863
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166516520
(2S)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 166516757
8-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166693939
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166515801
2-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]acetic acid
CID 166693289
(2S)-2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-hydroxypropanoic acid
CID 166516711
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166516433
(3S)-4-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxy-4-methoxy-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 166692528

Frequently Asked Questions

What is the IUPAC name of 1-[[8-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[8-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylic acid (CID 166515335) is 1-[[8-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[8-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[8-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylic acid is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CN6CC(C(=O)O)C6)cnc5c4)c3Cl)c2Cl)cnc1CN1CC(CO)C1.
What is the InChIKey of 1-[[8-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is MEJQDJAOZKBCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2N6O5/c1-48-33-29(18-41-13-20(14-41)19-44)38-12-28(40-33)27-7-3-6-26(32(27)37)25-5-2-4-24(31(25)36)21-8-9-43-30(10-21)39-11-22(34(43)45)15-42-16-23(17-42)35(46)47/h2-12,20,23,44H,13-19H2,1H3,(H,46,47).
What are the key properties of 1-[[8-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylic acid?
1-[[8-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 687.58 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 166515335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).